butan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane

C55H102F14O7 — CID 162234138

IUPACbutan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane
SMILESC.C.C.C.CCC(C)(C)C(=O)OCCCF.CCC(C)(C)C(=O)OCCF.CCC(C)(C)C(=O)OCCF.CCC(C)c1c(F)c(C)c(F)c(F)c1F.CCC(C)c1ccccc1.CF.CF.CF.FCF.FCOF
InChIInChI=1S/C11H12F4.C10H14.C9H17FO2.2C8H15FO2.CH2F2O.CH2F2.3CH3F.4CH4/c1-4-5(2)7-8(12)6(3)9(13)11(15)10(7)14;1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(11)12-7-5-6-10;2*1-4-8(2,3)7(10)11-6-5-9;2-1-4-3;2-1-3;3*1-2;;;;/h5H,4H2,1-3H3;4-9H,3H2,1-2H3;4-7H2,1-3H3;2*4-6H2,1-3H3;1H2;1H2;3*1H3;4*1H4
InChIKeyZVVJJZRRZIXRPF-UHFFFAOYSA-N
MW1141.39 g/mol
LogP19.46
Rot. Bonds18

About butan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane

butan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane (PubChem CID 162234138) has the molecular formula C55H102F14O7 and a molecular weight of 1141.39 g/mol. Its IUPAC name is butan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane.

Molecular Properties

Compound Namebutan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane
PubChem CID162234138
Molecular FormulaC55H102F14O7
Molecular Weight1141.39 g/mol
Exact Mass1140.74
IUPAC Namebutan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane
SMILESC.C.C.C.CCC(C)(C)C(=O)OCCCF.CCC(C)(C)C(=O)OCCF.CCC(C)(C)C(=O)OCCF.CCC(C)c1c(F)c(C)c(F)c(F)c1F.CCC(C)c1ccccc1.CF.CF.CF.FCF.FCOF
InChIInChI=1S/C11H12F4.C10H14.C9H17FO2.2C8H15FO2.CH2F2O.CH2F2.3CH3F.4CH4/c1-4-5(2)7-8(12)6(3)9(13)11(15)10(7)14;1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(11)12-7-5-6-10;2*1-4-8(2,3)7(10)11-6-5-9;2-1-4-3;2-1-3;3*1-2;;;;/h5H,4H2,1-3H3;4-9H,3H2,1-2H3;4-7H2,1-3H3;2*4-6H2,1-3H3;1H2;1H2;3*1H3;4*1H4
InChIKeyZVVJJZRRZIXRPF-UHFFFAOYSA-N
XLogP19.46
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.39
LogP ≤ 519.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze butan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 161204608
butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate
CID 172943468
butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 157382303
butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate
CID 159004277
butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate
CID 158088713
2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate
CID 162030037
butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate
CID 176571481
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate
CID 59426568
butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)
CID 158943986
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
[2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate
CID 122413807

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane?
The IUPAC name of butan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane (CID 162234138) is butan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane.
What is the SMILES notation for butan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane?
The canonical SMILES for butan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane is C.C.C.C.CCC(C)(C)C(=O)OCCCF.CCC(C)(C)C(=O)OCCF.CCC(C)(C)C(=O)OCCF.CCC(C)c1c(F)c(C)c(F)c(F)c1F.CCC(C)c1ccccc1.CF.CF.CF.FCF.FCOF.
What is the InChIKey of butan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane?
The InChIKey is ZVVJJZRRZIXRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4.C10H14.C9H17FO2.2C8H15FO2.CH2F2O.CH2F2.3CH3F.4CH4/c1-4-5(2)7-8(12)6(3)9(13)11(15)10(7)14;1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(11)12-7-5-6-10;2*1-4-8(2,3)7(10)11-6-5-9;2-1-4-3;2-1-3;3*1-2;;;;/h5H,4H2,1-3H3;4-9H,3H2,1-2H3;4-7H2,1-3H3;2*4-6H2,1-3H3;1H2;1H2;3*1H3;4*1H4.
What are the key properties of butan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane?
butan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane has a molecular weight of 1141.39 g/mol, XLogP of 19.46, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane is sourced from PubChem (CID 162234138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).