2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid

C14H19F3O3 — CID 162537447

IUPAC2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid
SMILESCCCCC(C(=O)O)C1C=CC=CC1(OC)C(F)(F)F
InChIInChI=1S/C14H19F3O3/c1-3-4-7-10(12(18)19)11-8-5-6-9-13(11,20-2)14(15,16)17/h5-6,8-11H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyIRCIVPPBFGPWRL-UHFFFAOYSA-N
MW292.30 g/mol
LogP3.57
Rot. Bonds6

About 2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid

2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid (PubChem CID 162537447) has the molecular formula C14H19F3O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid.

Molecular Properties

Compound Name2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid
PubChem CID162537447
Molecular FormulaC14H19F3O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid
SMILESCCCCC(C(=O)O)C1C=CC=CC1(OC)C(F)(F)F
InChIInChI=1S/C14H19F3O3/c1-3-4-7-10(12(18)19)11-8-5-6-9-13(11,20-2)14(15,16)17/h5-6,8-11H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyIRCIVPPBFGPWRL-UHFFFAOYSA-N
XLogP3.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid
CID 67426328
2-cyclobutylhexanoic acid
CID 102568246
5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene
CID 161304171
2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid
CID 67681207
2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid
CID 87340824
(2S)-2-cyclobutylheptanoic acid
CID 99988049
(2S)-2-methoxyhexanoic acid
CID 129373931
hexan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91710304
2-(1-methylpiperidin-4-yl)hexanoic acid
CID 174928941
3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate
CID 89439711
2-butyl-3-methylbutanedioic acid;gold
CID 174979510
2-cyclopropylnonanoic acid
CID 139682006

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid?
The IUPAC name of 2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid (CID 162537447) is 2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid.
What is the SMILES notation for 2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid?
The canonical SMILES for 2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid is CCCCC(C(=O)O)C1C=CC=CC1(OC)C(F)(F)F.
What is the InChIKey of 2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid?
The InChIKey is IRCIVPPBFGPWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O3/c1-3-4-7-10(12(18)19)11-8-5-6-9-13(11,20-2)14(15,16)17/h5-6,8-11H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid?
2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid has a molecular weight of 292.30 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid is sourced from PubChem (CID 162537447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).