ethane;1-propan-2-yl-3-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-propan-2-ylbenzene

C23H32F6O — CID 143418599

IUPACethane;1-propan-2-yl-3-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-propan-2-ylbenzene
SMILESCC.CC.CC(C)c1cc(F)c(F)c(F)c1.CC(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H11F3O.C9H9F3.2C2H6/c1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-5(2)6-3-7(10)9(12)8(11)4-6;2*1-2/h3-7H,1-2H3;3-5H,1-2H3;2*1-2H3
InChIKeyYVVPLHDNWWMRKS-UHFFFAOYSA-N
MW438.50 g/mol
LogP8.99
Rot. Bonds3

About ethane;1-propan-2-yl-3-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-propan-2-ylbenzene

ethane;1-propan-2-yl-3-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-propan-2-ylbenzene (PubChem CID 143418599) has the molecular formula C23H32F6O and a molecular weight of 438.50 g/mol. Its IUPAC name is ethane;1-propan-2-yl-3-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-propan-2-ylbenzene.

Molecular Properties

Compound Nameethane;1-propan-2-yl-3-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-propan-2-ylbenzene
PubChem CID143418599
Molecular FormulaC23H32F6O
Molecular Weight438.50 g/mol
Exact Mass438.24
IUPAC Nameethane;1-propan-2-yl-3-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-propan-2-ylbenzene
SMILESCC.CC.CC(C)c1cc(F)c(F)c(F)c1.CC(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H11F3O.C9H9F3.2C2H6/c1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-5(2)6-3-7(10)9(12)8(11)4-6;2*1-2/h3-7H,1-2H3;3-5H,1-2H3;2*1-2H3
InChIKeyYVVPLHDNWWMRKS-UHFFFAOYSA-N
XLogP8.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-3-[2-(trifluoromethoxy)phenoxy]benzene
CID 175733827
N-methyl-2-propan-2-yloxy-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 105145817
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
N-methyl-1-phenyl-1-[3-(trifluoromethoxy)phenyl]methanamine
CID 62916540
(1R)-2,2,2-trideuterio-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 156699931
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830
(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 94895047
1-hexan-2-yl-3-(trifluoromethoxy)benzene
CID 123947966
2-methyl-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-ol
CID 107104976
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122

Frequently Asked Questions

What is the IUPAC name of ethane;1-propan-2-yl-3-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-propan-2-ylbenzene?
The IUPAC name of ethane;1-propan-2-yl-3-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-propan-2-ylbenzene (CID 143418599) is ethane;1-propan-2-yl-3-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-propan-2-ylbenzene.
What is the SMILES notation for ethane;1-propan-2-yl-3-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-propan-2-ylbenzene?
The canonical SMILES for ethane;1-propan-2-yl-3-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-propan-2-ylbenzene is CC.CC.CC(C)c1cc(F)c(F)c(F)c1.CC(C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of ethane;1-propan-2-yl-3-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-propan-2-ylbenzene?
The InChIKey is YVVPLHDNWWMRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O.C9H9F3.2C2H6/c1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-5(2)6-3-7(10)9(12)8(11)4-6;2*1-2/h3-7H,1-2H3;3-5H,1-2H3;2*1-2H3.
What are the key properties of ethane;1-propan-2-yl-3-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-propan-2-ylbenzene?
ethane;1-propan-2-yl-3-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-propan-2-ylbenzene has a molecular weight of 438.50 g/mol, XLogP of 8.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-propan-2-yl-3-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-propan-2-ylbenzene is sourced from PubChem (CID 143418599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).