2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid

C13H13ClF4O3 — CID 67425886

IUPAC2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid
SMILESCCCCC(Cl)(C(=O)O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C13H13ClF4O3/c1-2-3-6-12(14,11(19)20)8-4-5-10(9(15)7-8)21-13(16,17)18/h4-5,7H,2-3,6H2,1H3,(H,19,20)
InChIKeyVEXPLGOYLIPIJJ-UHFFFAOYSA-N
MW328.69 g/mol
LogP4.43
Rot. Bonds6

About 2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid

2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid (PubChem CID 67425886) has the molecular formula C13H13ClF4O3 and a molecular weight of 328.69 g/mol. Its IUPAC name is 2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid.

Molecular Properties

Compound Name2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid
PubChem CID67425886
Molecular FormulaC13H13ClF4O3
Molecular Weight328.69 g/mol
Exact Mass328.05
IUPAC Name2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid
SMILESCCCCC(Cl)(C(=O)O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C13H13ClF4O3/c1-2-3-6-12(14,11(19)20)8-4-5-10(9(15)7-8)21-13(16,17)18/h4-5,7H,2-3,6H2,1H3,(H,19,20)
InChIKeyVEXPLGOYLIPIJJ-UHFFFAOYSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.69
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 67052573
2-fluoro-4-(2-iodopropan-2-yl)-1-(trifluoromethoxy)benzene
CID 134444150
6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid
CID 58110102
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine
CID 171227894
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one
CID 135133798
[1-amino-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
CID 118007001
2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436396
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075
2-(4-ethoxy-3-fluorophenyl)-2,4-dimethylpentanoic acid
CID 112519778
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one
CID 146009340
2-chloro-N-[3-fluoro-4-(trifluoromethoxy)phenyl]acetamide
CID 166432051
2-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]acetic acid
CID 170999461

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid?
The IUPAC name of 2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid (CID 67425886) is 2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid.
What is the SMILES notation for 2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid?
The canonical SMILES for 2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid is CCCCC(Cl)(C(=O)O)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid?
The InChIKey is VEXPLGOYLIPIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF4O3/c1-2-3-6-12(14,11(19)20)8-4-5-10(9(15)7-8)21-13(16,17)18/h4-5,7H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid?
2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid has a molecular weight of 328.69 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid is sourced from PubChem (CID 67425886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).