2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid

C17H23FO2 — CID 81020336

IUPAC2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(C(=O)O)C(Cc2cccc(F)c2)C1
InChIInChI=1S/C17H23FO2/c1-11(2)13-6-7-16(17(19)20)14(10-13)8-12-4-3-5-15(18)9-12/h3-5,9,11,13-14,16H,6-8,10H2,1-2H3,(H,19,20)
InChIKeyQBJCUXATSOUFOX-UHFFFAOYSA-N
MW278.37 g/mol
LogP4.14
Rot. Bonds4

About 2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid

2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 81020336) has the molecular formula C17H23FO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID81020336
Molecular FormulaC17H23FO2
Molecular Weight278.37 g/mol
Exact Mass278.17
IUPAC Name2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(C(=O)O)C(Cc2cccc(F)c2)C1
InChIInChI=1S/C17H23FO2/c1-11(2)13-6-7-16(17(19)20)14(10-13)8-12-4-3-5-15(18)9-12/h3-5,9,11,13-14,16H,6-8,10H2,1-2H3,(H,19,20)
InChIKeyQBJCUXATSOUFOX-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81013569
2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81013566
2-[(3-fluorophenyl)methyl]-N-methyl-4-propan-2-ylcyclohexan-1-amine
CID 63401547
2-[(2-amino-4-pyridinyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81020825
2-[(3-fluorophenyl)methyl]-4-propan-2-yl-N-propylcyclohexan-1-amine
CID 63401112
trans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 154807680
2-[(3-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82389065
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221720
2-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181763
[(1S,2S)-2,5-di(propan-2-yl)cyclohexyl]methylbenzene
CID 158591556
trans-(1R,2R)-2-[(3,4-difluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 99993220

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 81020336) is 2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCC(C(=O)O)C(Cc2cccc(F)c2)C1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is QBJCUXATSOUFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO2/c1-11(2)13-6-7-16(17(19)20)14(10-13)8-12-4-3-5-15(18)9-12/h3-5,9,11,13-14,16H,6-8,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 278.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81020336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).