3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid

C15H21FN2O3 — CID 81498760

IUPAC3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid
SMILESCCC(C)CC(C)NC(=O)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-4-9(2)8-10(3)17-15(21)18-13-11(14(19)20)6-5-7-12(13)16/h5-7,9-10H,4,8H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyPEMSLBZQYNZHAB-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.47
Rot. Bonds6

About 3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid

3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid (PubChem CID 81498760) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid
PubChem CID81498760
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid
SMILESCCC(C)CC(C)NC(=O)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-4-9(2)8-10(3)17-15(21)18-13-11(14(19)20)6-5-7-12(13)16/h5-7,9-10H,4,8H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyPEMSLBZQYNZHAB-UHFFFAOYSA-N
XLogP3.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid
CID 61194064
2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid
CID 79512135
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
3-fluoro-2-(2-methylpropylamino)benzoic acid
CID 62649634
1-[(2R)-butan-2-yl]-3-(2-fluorophenyl)urea
CID 727758
3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid
CID 63925104
3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833436
(2R)-2-[(2,6-difluorophenyl)carbamoylamino]propanoic acid
CID 54991149
2-(4-methoxybutan-2-ylcarbamoylamino)-3-methylbenzoic acid
CID 64605302
2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid
CID 81498184
2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 104833506
3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid
CID 114018238

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid (CID 81498760) is 3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid is CCC(C)CC(C)NC(=O)Nc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is PEMSLBZQYNZHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-4-9(2)8-10(3)17-15(21)18-13-11(14(19)20)6-5-7-12(13)16/h5-7,9-10H,4,8H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid?
3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 296.34 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 81498760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).