6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid

C14H15FO3 — CID 43120582

IUPAC6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(O)c1ccc(F)cc1
InChIInChI=1S/C14H15FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-2,5-8,11-13,16H,3-4H2,(H,17,18)
InChIKeyRCRXGGFIBXWJLI-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.53
Rot. Bonds3

About 6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid

6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 43120582) has the molecular formula C14H15FO3 and a molecular weight of 250.27 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID43120582
Molecular FormulaC14H15FO3
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Name6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(O)c1ccc(F)cc1
InChIInChI=1S/C14H15FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-2,5-8,11-13,16H,3-4H2,(H,17,18)
InChIKeyRCRXGGFIBXWJLI-UHFFFAOYSA-N
XLogP2.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid
CID 43120546
6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81351475
6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylic acid
CID 86596137
cis-(1S,2R)-2-[hydroxy(phenyl)methyl]cyclopropane-1-carboxylic acid
CID 165353427
6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 102829017
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45313215
2-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid
CID 103979671
6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 43562179
(R)-[(1R,2S)-2-aminocyclohexyl]-(4-fluorophenyl)methanol
CID 25149558
(1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 690857
6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 123686628

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 43120582) is 6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(O)c1ccc(F)cc1.
What is the InChIKey of 6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RCRXGGFIBXWJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-2,5-8,11-13,16H,3-4H2,(H,17,18).
What are the key properties of 6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 250.27 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 43120582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).