1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol

C51H62Cl5F5O — CID 167711390

IUPAC1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol
SMILESCC(C)(C)c1cc(Cl)ccc1F.CC(C)(C)c1ccc(F)c(Cl)c1F.CC(C)(C)c1ccc(O)c(Cl)c1.CC(C)(C)c1cccc(Cl)c1F.Cc1ccc(C(C)(C)C)c(F)c1Cl
InChIInChI=1S/C11H14ClF.C10H11ClF2.2C10H12ClF.C10H13ClO/c1-7-5-6-8(11(2,3)4)10(13)9(7)12;1-10(2,3)6-4-5-7(12)8(11)9(6)13;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)7-5-4-6-8(11)9(7)12;1-10(2,3)7-4-5-9(12)8(11)6-7/h5-6H,1-4H3;4-5H,1-3H3;2*4-6H,1-3H3;4-6,12H,1-3H3
InChIKeyZWURPMCEABGZKD-UHFFFAOYSA-N
MW963.31 g/mol
LogP18.90
Rot. Bonds

About 1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol

1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol (PubChem CID 167711390) has the molecular formula C51H62Cl5F5O and a molecular weight of 963.31 g/mol. Its IUPAC name is 1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol.

Molecular Properties

Compound Name1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol
PubChem CID167711390
Molecular FormulaC51H62Cl5F5O
Molecular Weight963.31 g/mol
Exact Mass960.32
IUPAC Name1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol
SMILESCC(C)(C)c1cc(Cl)ccc1F.CC(C)(C)c1ccc(F)c(Cl)c1F.CC(C)(C)c1ccc(O)c(Cl)c1.CC(C)(C)c1cccc(Cl)c1F.Cc1ccc(C(C)(C)C)c(F)c1Cl
InChIInChI=1S/C11H14ClF.C10H11ClF2.2C10H12ClF.C10H13ClO/c1-7-5-6-8(11(2,3)4)10(13)9(7)12;1-10(2,3)6-4-5-7(12)8(11)9(6)13;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)7-5-4-6-8(11)9(7)12;1-10(2,3)7-4-5-9(12)8(11)6-7/h5-6H,1-4H3;4-5H,1-3H3;2*4-6H,1-3H3;4-6,12H,1-3H3
InChIKeyZWURPMCEABGZKD-UHFFFAOYSA-N
XLogP18.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.31
LogP ≤ 518.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol with MolForge

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Related Compounds

bis(1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene);1-tert-butyl-2-chloro-4-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dichloro-5-methylbenzene
CID 165052769
2-tert-butyl-4-chloro-1-fluorobenzene
CID 58745497
4-tert-butyl-2-(2-chlorophenyl)-1-fluorobenzene
CID 58049383
2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]phenol;4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol
CID 161473279
1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene
CID 142362659
2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1-phenylpropan-2-yl]phenol
CID 150655549
4-tert-butyl-2-fluorophenol
CID 11062790
1-tert-butyl-2,3-dichloro-4-fluorobenzene
CID 155190053
1,3-dichlorobenzene;2,4-dichlorophenol
CID 141496393
1,4-ditert-butyl-2-chlorobenzene;methane
CID 161178339
4-chloro-2-(2-fluoro-6-methylphenyl)phenol
CID 146321741
2-tert-butyl-5-chlorophenol;titanium;dihydrochloride
CID 174423474

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol?
The IUPAC name of 1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol (CID 167711390) is 1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol.
What is the SMILES notation for 1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol?
The canonical SMILES for 1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol is CC(C)(C)c1cc(Cl)ccc1F.CC(C)(C)c1ccc(F)c(Cl)c1F.CC(C)(C)c1ccc(O)c(Cl)c1.CC(C)(C)c1cccc(Cl)c1F.Cc1ccc(C(C)(C)C)c(F)c1Cl.
What is the InChIKey of 1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol?
The InChIKey is ZWURPMCEABGZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF.C10H11ClF2.2C10H12ClF.C10H13ClO/c1-7-5-6-8(11(2,3)4)10(13)9(7)12;1-10(2,3)6-4-5-7(12)8(11)9(6)13;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)7-5-4-6-8(11)9(7)12;1-10(2,3)7-4-5-9(12)8(11)6-7/h5-6H,1-4H3;4-5H,1-3H3;2*4-6H,1-3H3;4-6,12H,1-3H3.
What are the key properties of 1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol?
1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol has a molecular weight of 963.31 g/mol, XLogP of 18.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chloro-2,4-difluorobenzene;1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene;4-tert-butyl-2-chlorophenol is sourced from PubChem (CID 167711390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).