2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid

C14H19FN2O3 — CID 61193998

IUPAC2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
SMILESCCCN(C(=O)Nc1ccc(F)c(C(=O)O)c1)C(C)C
InChIInChI=1S/C14H19FN2O3/c1-4-7-17(9(2)3)14(20)16-10-5-6-12(15)11(8-10)13(18)19/h5-6,8-9H,4,7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyKHMCZAGLPIOKIF-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.18
Rot. Bonds5

About 2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid

2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid (PubChem CID 61193998) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
PubChem CID61193998
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
SMILESCCCN(C(=O)Nc1ccc(F)c(C(=O)O)c1)C(C)C
InChIInChI=1S/C14H19FN2O3/c1-4-7-17(9(2)3)14(20)16-10-5-6-12(15)11(8-10)13(18)19/h5-6,8-9H,4,7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyKHMCZAGLPIOKIF-UHFFFAOYSA-N
XLogP3.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 63653539
2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183194
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
2-fluoro-5-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 55061089
5-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653024
5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61442800
3,5-dichloro-2-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 61194367
4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107796201
2-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenoxy]acetic acid
CID 61194737
5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
CID 61198437
5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61201200
5-[[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 79377238

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid (CID 61193998) is 2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid is CCCN(C(=O)Nc1ccc(F)c(C(=O)O)c1)C(C)C.
What is the InChIKey of 2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid?
The InChIKey is KHMCZAGLPIOKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-4-7-17(9(2)3)14(20)16-10-5-6-12(15)11(8-10)13(18)19/h5-6,8-9H,4,7H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid?
2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid has a molecular weight of 282.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61193998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).