2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid

C14H15F3O2 — CID 142067095

IUPAC2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid
SMILESC=C(CCCCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H15F3O2/c1-10(13(18)19)5-2-3-6-11-7-4-8-12(9-11)14(15,16)17/h4,7-9H,1-3,5-6H2,(H,18,19)
InChIKeyIRWGCUJIWZFSQN-UHFFFAOYSA-N
MW272.27 g/mol
LogP4.06
Rot. Bonds6

About 2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid

2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid (PubChem CID 142067095) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid
PubChem CID142067095
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid
SMILESC=C(CCCCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H15F3O2/c1-10(13(18)19)5-2-3-6-11-7-4-8-12(9-11)14(15,16)17/h4,7-9H,1-3,5-6H2,(H,18,19)
InChIKeyIRWGCUJIWZFSQN-UHFFFAOYSA-N
XLogP4.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid
CID 59296246
(2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid
CID 122124293
(2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid
CID 122038559
[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate
CID 66629338
4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid
CID 122030753
3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride
CID 66611801
1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene
CID 154347902
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
formaldehyde;3-[3-(trifluoromethyl)phenyl]propanal
CID 174932519
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
6-[3-(trifluoromethyl)phenyl]hexanenitrile
CID 54276066

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid?
The IUPAC name of 2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid (CID 142067095) is 2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid.
What is the SMILES notation for 2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid?
The canonical SMILES for 2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid is C=C(CCCCc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid?
The InChIKey is IRWGCUJIWZFSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-10(13(18)19)5-2-3-6-11-7-4-8-12(9-11)14(15,16)17/h4,7-9H,1-3,5-6H2,(H,18,19).
What are the key properties of 2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid?
2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid has a molecular weight of 272.27 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid is sourced from PubChem (CID 142067095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).