3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid

C14H17F3O3 — CID 83949778

IUPAC3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(C(F)(F)F)cc1OC
InChIInChI=1S/C14H17F3O3/c1-3-4-9(7-13(18)19)11-6-5-10(14(15,16)17)8-12(11)20-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyYCVFHTXHGPSKAT-UHFFFAOYSA-N
MW290.28 g/mol
LogP4.07
Rot. Bonds6

About 3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid

3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid (PubChem CID 83949778) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid
PubChem CID83949778
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(C(F)(F)F)cc1OC
InChIInChI=1S/C14H17F3O3/c1-3-4-9(7-13(18)19)11-6-5-10(14(15,16)17)8-12(11)20-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyYCVFHTXHGPSKAT-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine
CID 96710105
3-(2-methoxy-5-methylphenyl)hexanoic acid
CID 112501926
3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid
CID 83958349
5-[2-methoxy-4-(trifluoromethyl)phenyl]hexan-2-one
CID 83921367
3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid
CID 19348473
(3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid
CID 67429586
3-(2,3,4-triethoxyphenyl)hexanoic acid
CID 83958183
2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine
CID 83921384
2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 155973060
1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 167530945
3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid
CID 19348452
3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid
CID 19348523

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid?
The IUPAC name of 3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid (CID 83949778) is 3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid.
What is the SMILES notation for 3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid?
The canonical SMILES for 3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid is CCCC(CC(=O)O)c1ccc(C(F)(F)F)cc1OC.
What is the InChIKey of 3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid?
The InChIKey is YCVFHTXHGPSKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-3-4-9(7-13(18)19)11-6-5-10(14(15,16)17)8-12(11)20-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid?
3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid has a molecular weight of 290.28 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid is sourced from PubChem (CID 83949778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).