1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C14H17FO3 — CID 112745350

IUPAC1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2F)CCC(O)CC1
InChIInChI=1S/C14H17FO3/c15-12-4-2-1-3-10(12)9-14(13(17)18)7-5-11(16)6-8-14/h1-4,11,16H,5-9H2,(H,17,18)
InChIKeyAGYYVQVQQYFWNP-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.37
Rot. Bonds3

About 1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid

1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 112745350) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID112745350
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2F)CCC(O)CC1
InChIInChI=1S/C14H17FO3/c15-12-4-2-1-3-10(12)9-14(13(17)18)7-5-11(16)6-8-14/h1-4,11,16H,5-9H2,(H,17,18)
InChIKeyAGYYVQVQQYFWNP-UHFFFAOYSA-N
XLogP2.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 112745350) is 1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1(Cc2ccccc2F)CCC(O)CC1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is AGYYVQVQQYFWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c15-12-4-2-1-3-10(12)9-14(13(17)18)7-5-11(16)6-8-14/h1-4,11,16H,5-9H2,(H,17,18).
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 252.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 112745350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).