2-fluoro-4-(pentylcarbamoylamino)benzoic acid

C13H17FN2O3 — CID 107795733

IUPAC2-fluoro-4-(pentylcarbamoylamino)benzoic acid
SMILESCCCCCNC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-2-3-4-7-15-13(19)16-9-5-6-10(12(17)18)11(14)8-9/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyOJARSSSZUDETIQ-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.84
Rot. Bonds6

About 2-fluoro-4-(pentylcarbamoylamino)benzoic acid

2-fluoro-4-(pentylcarbamoylamino)benzoic acid (PubChem CID 107795733) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-fluoro-4-(pentylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(pentylcarbamoylamino)benzoic acid
PubChem CID107795733
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-fluoro-4-(pentylcarbamoylamino)benzoic acid
SMILESCCCCCNC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-2-3-4-7-15-13(19)16-9-5-6-10(12(17)18)11(14)8-9/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyOJARSSSZUDETIQ-UHFFFAOYSA-N
XLogP2.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid
CID 107796038
4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid
CID 107795716
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
2-fluoro-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 114002321
4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid
CID 139668363
4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122086927
5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid
CID 62273492
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
1-(4-chlorophenyl)-3-undecylurea
CID 3711116

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(pentylcarbamoylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-(pentylcarbamoylamino)benzoic acid (CID 107795733) is 2-fluoro-4-(pentylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(pentylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(pentylcarbamoylamino)benzoic acid is CCCCCNC(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(pentylcarbamoylamino)benzoic acid?
The InChIKey is OJARSSSZUDETIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-2-3-4-7-15-13(19)16-9-5-6-10(12(17)18)11(14)8-9/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-fluoro-4-(pentylcarbamoylamino)benzoic acid?
2-fluoro-4-(pentylcarbamoylamino)benzoic acid has a molecular weight of 268.29 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(pentylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107795733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).