3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid

C13H17FN2O3 — CID 63189885

IUPAC3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
SMILESCC(C)CCNC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H17FN2O3/c1-8(2)5-6-15-13(19)16-11-4-3-9(12(17)18)7-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyICHWNXIWCORAKB-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.69
Rot. Bonds5

About 3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid

3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid (PubChem CID 63189885) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
PubChem CID63189885
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
SMILESCC(C)CCNC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H17FN2O3/c1-8(2)5-6-15-13(19)16-11-4-3-9(12(17)18)7-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyICHWNXIWCORAKB-UHFFFAOYSA-N
XLogP2.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid
CID 63190066
4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid
CID 63189848
3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82942345
3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid
CID 55158299
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
CID 47325404
4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 80554840
4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
CID 107814148
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474
1-(5-acetyl-2-methylphenyl)-3-(3-methylbutyl)urea
CID 110618442
4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557120

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid (CID 63189885) is 3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid is CC(C)CCNC(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid?
The InChIKey is ICHWNXIWCORAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(2)5-6-15-13(19)16-11-4-3-9(12(17)18)7-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid?
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid has a molecular weight of 268.29 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63189885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).