2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid

C16H19FO3 — CID 146004495

IUPAC2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)c2cccc(F)c2)CCCCC1
InChIInChI=1S/C16H19FO3/c17-13-6-4-5-12(9-13)14(18)10-16(11-15(19)20)7-2-1-3-8-16/h4-6,9H,1-3,7-8,10-11H2,(H,19,20)
InChIKeyQVVFUCRBVHZOSP-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.82
Rot. Bonds5

About 2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 146004495) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID146004495
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)c2cccc(F)c2)CCCCC1
InChIInChI=1S/C16H19FO3/c17-13-6-4-5-12(9-13)14(18)10-16(11-15(19)20)7-2-1-3-8-16/h4-6,9H,1-3,7-8,10-11H2,(H,19,20)
InChIKeyQVVFUCRBVHZOSP-UHFFFAOYSA-N
XLogP3.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[2-(4-fluoro-2-methylphenyl)-2-oxoethyl]cyclopentyl]acetic acid
CID 146004474
2-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]cyclohexyl]acetic acid
CID 146004384
2-[1-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid
CID 146004327
2-[1-(aminomethyl)cyclohexyl]-1-(3-chlorophenyl)ethanone
CID 116614429
(1-aminocyclopentyl)-(3-fluorophenyl)methanone
CID 82283406
2-[1-[(3-fluorophenoxy)methyl]cyclopropyl]acetic acid
CID 65497401
2-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]cyclohexyl]acetic acid
CID 63496419
methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777661
2-[1-[[(5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexyl]acetic acid
CID 104785541
2-[1-[2-(2-bromo-5-fluoroanilino)-2-oxoethyl]cyclopentyl]acetic acid
CID 103750559
2-[1-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 107013745
1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone
CID 59015604

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid (CID 146004495) is 2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(=O)c2cccc(F)c2)CCCCC1.
What is the InChIKey of 2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is QVVFUCRBVHZOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3/c17-13-6-4-5-12(9-13)14(18)10-16(11-15(19)20)7-2-1-3-8-16/h4-6,9H,1-3,7-8,10-11H2,(H,19,20).
What are the key properties of 2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 278.32 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 146004495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).