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

C14H19FN2O3 — CID 107796239

IUPAC2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid
SMILESCCCC(CC)NC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H19FN2O3/c1-3-5-9(4-2)16-14(20)17-10-6-7-11(13(18)19)12(15)8-10/h6-9H,3-5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyLXWQOJCYFPJBIO-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.22
Rot. Bonds6

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

2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid (PubChem CID 107796239) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid
PubChem CID107796239
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid
SMILESCCCC(CC)NC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H19FN2O3/c1-3-5-9(4-2)16-14(20)17-10-6-7-11(13(18)19)12(15)8-10/h6-9H,3-5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyLXWQOJCYFPJBIO-UHFFFAOYSA-N
XLogP3.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid
CID 107796311
4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid
CID 115485480
1-hexan-3-yl-3-(4-methylphenyl)urea
CID 134360432
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid
CID 107795962
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
2-hydroxy-4-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183092
2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid
CID 115412229
4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid
CID 107796038
2-fluoro-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 114002321
4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid
CID 107795716
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid (CID 107796239) is 2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid is CCCC(CC)NC(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid?
The InChIKey is LXWQOJCYFPJBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-3-5-9(4-2)16-14(20)17-10-6-7-11(13(18)19)12(15)8-10/h6-9H,3-5H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid?
2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid has a molecular weight of 282.31 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107796239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).