2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid

C15H21FO2 — CID 145191863

IUPAC2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid
SMILESCCC[C@H](c1ccc(F)c(C(=O)O)c1)C(C)CC
InChIInChI=1S/C15H21FO2/c1-4-6-12(10(3)5-2)11-7-8-14(16)13(9-11)15(17)18/h7-10,12H,4-6H2,1-3H3,(H,17,18)/t10?,12-/m0/s1
InChIKeyCNEJLCRAMYRAMM-KFJBMODSSA-N
MW252.33 g/mol
LogP4.45
Rot. Bonds6

About 2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid

2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid (PubChem CID 145191863) has the molecular formula C15H21FO2 and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid
PubChem CID145191863
Molecular FormulaC15H21FO2
Molecular Weight252.33 g/mol
Exact Mass252.15
IUPAC Name2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid
SMILESCCC[C@H](c1ccc(F)c(C(=O)O)c1)C(C)CC
InChIInChI=1S/C15H21FO2/c1-4-6-12(10(3)5-2)11-7-8-14(16)13(9-11)15(17)18/h7-10,12H,4-6H2,1-3H3,(H,17,18)/t10?,12-/m0/s1
InChIKeyCNEJLCRAMYRAMM-KFJBMODSSA-N
XLogP4.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
4-(3-methylheptan-4-yl)phenol
CID 123454111
1-methyl-4-[(4S)-3-methylheptan-4-yl]benzene
CID 142349807
5-(2-carboxy-1,2-dihydroxyethyl)-2-fluorobenzoic acid
CID 170824217
[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid
CID 145191861
5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 171862293
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid
CID 139689260
5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid
CID 66511313
5-(2-aminopropoxy)-2-fluorobenzoic acid;hydrochloride
CID 170915770
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 43269326
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid (CID 145191863) is 2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid is CCC[C@H](c1ccc(F)c(C(=O)O)c1)C(C)CC.
What is the InChIKey of 2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid?
The InChIKey is CNEJLCRAMYRAMM-KFJBMODSSA-N. The full InChI is InChI=1S/C15H21FO2/c1-4-6-12(10(3)5-2)11-7-8-14(16)13(9-11)15(17)18/h7-10,12H,4-6H2,1-3H3,(H,17,18)/t10?,12-/m0/s1.
What are the key properties of 2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid?
2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid has a molecular weight of 252.33 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid is sourced from PubChem (CID 145191863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).