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

C13H13ClF4O3 — CID 58110102

IUPAC6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid
SMILESO=C(O)C(CCCCCl)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C13H13ClF4O3/c14-6-2-1-3-9(12(19)20)8-4-5-11(10(15)7-8)21-13(16,17)18/h4-5,7,9H,1-3,6H2,(H,19,20)
InChIKeyCBWWCNBKBKBCCU-UHFFFAOYSA-N
MW328.69 g/mol
LogP4.30
Rot. Bonds7

About 6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid

6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid (PubChem CID 58110102) has the molecular formula C13H13ClF4O3 and a molecular weight of 328.69 g/mol. Its IUPAC name is 6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid.

Molecular Properties

Compound Name6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid
PubChem CID58110102
Molecular FormulaC13H13ClF4O3
Molecular Weight328.69 g/mol
Exact Mass328.05
IUPAC Name6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid
SMILESO=C(O)C(CCCCCl)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C13H13ClF4O3/c14-6-2-1-3-9(12(19)20)8-4-5-11(10(15)7-8)21-13(16,17)18/h4-5,7,9H,1-3,6H2,(H,19,20)
InChIKeyCBWWCNBKBKBCCU-UHFFFAOYSA-N
XLogP4.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.69
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59670713
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171227886
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine
CID 171227894
4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 112509040
6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid
CID 139342341
N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883930
2-[4-(2,2-difluoro-2-phenylethoxy)-3-fluorophenyl]butanoic acid
CID 67538441
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258
1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine
CID 118989596
2-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid
CID 67425886
2-chloro-N-[3-fluoro-4-(trifluoromethoxy)phenyl]acetamide
CID 166432051
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 171263562

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid?
The IUPAC name of 6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid (CID 58110102) is 6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid.
What is the SMILES notation for 6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid?
The canonical SMILES for 6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid is O=C(O)C(CCCCCl)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid?
The InChIKey is CBWWCNBKBKBCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF4O3/c14-6-2-1-3-9(12(19)20)8-4-5-11(10(15)7-8)21-13(16,17)18/h4-5,7,9H,1-3,6H2,(H,19,20).
What are the key properties of 6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid?
6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid has a molecular weight of 328.69 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid is sourced from PubChem (CID 58110102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).