1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid

C14H15FO3 — CID 117378661

IUPAC1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid
SMILESO=Cc1cc(F)ccc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C14H15FO3/c15-11-4-5-12(10(8-11)9-16)14(13(17)18)6-2-1-3-7-14/h4-5,8-9H,1-3,6-7H2,(H,17,18)
InChIKeyDZXUJSNXKXEFPE-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.92
Rot. Bonds3

About 1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid

1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117378661) has the molecular formula C14H15FO3 and a molecular weight of 250.27 g/mol. Its IUPAC name is 1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117378661
Molecular FormulaC14H15FO3
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Name1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid
SMILESO=Cc1cc(F)ccc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C14H15FO3/c15-11-4-5-12(10(8-11)9-16)14(13(17)18)6-2-1-3-7-14/h4-5,8-9H,1-3,6-7H2,(H,17,18)
InChIKeyDZXUJSNXKXEFPE-UHFFFAOYSA-N
XLogP2.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-fluorophenyl)cycloheptane-1-carboxylic acid
CID 106702511
1-(5-fluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117344962
1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344418
1-(5-fluoro-2-piperidin-1-ylphenyl)cyclobutane-1-carboxylic acid
CID 117444326
1-(2-chloro-5-fluorophenyl)cyclopentane-1-carboxylic acid
CID 82622172
1-(2-bromo-5-fluorophenyl)cyclobutane-1-carboxylic acid
CID 117434876
1-(2-cyclobutyloxy-5-fluorophenyl)cyclohexane-1-carboxylic acid
CID 117472089
1-(5-fluoro-2-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117389251
1-(2-formyl-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117313804
1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 117112349
1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
CID 83412485
1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117388740

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid (CID 117378661) is 1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid is O=Cc1cc(F)ccc1C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is DZXUJSNXKXEFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO3/c15-11-4-5-12(10(8-11)9-16)14(13(17)18)6-2-1-3-7-14/h4-5,8-9H,1-3,6-7H2,(H,17,18).
What are the key properties of 1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid?
1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 250.27 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-formylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117378661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).