2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid

C13H16F2N2O3 — CID 62693985

IUPAC2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid
SMILESCCC(C)CNC(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C13H16F2N2O3/c1-3-7(2)6-16-13(20)17-11-4-8(12(18)19)9(14)5-10(11)15/h4-5,7H,3,6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyOEQJGQFFJWXEOW-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.83
Rot. Bonds5

About 2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid

2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid (PubChem CID 62693985) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid
PubChem CID62693985
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid
SMILESCCC(C)CNC(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C13H16F2N2O3/c1-3-7(2)6-16-13(20)17-11-4-8(12(18)19)9(14)5-10(11)15/h4-5,7H,3,6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyOEQJGQFFJWXEOW-UHFFFAOYSA-N
XLogP2.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
CID 62692918
5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid
CID 62635151
5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid
CID 103513190
5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid
CID 61197047
2,4-difluoro-5-(2-sulfamoylethylcarbamoylamino)benzoic acid
CID 61202634
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183363
2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629535
5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
CID 63679678
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid
CID 63228759
2,4-difluoro-5-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
CID 61425390

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid?
The IUPAC name of 2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid (CID 62693985) is 2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid?
The canonical SMILES for 2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid is CCC(C)CNC(=O)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid?
The InChIKey is OEQJGQFFJWXEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-3-7(2)6-16-13(20)17-11-4-8(12(18)19)9(14)5-10(11)15/h4-5,7H,3,6H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid?
2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid has a molecular weight of 286.28 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid is sourced from PubChem (CID 62693985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).