4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid

C14H18F2N2O3 — CID 62866446

IUPAC4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid
SMILESCC(C)NCCCC(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C14H18F2N2O3/c1-8(2)17-5-3-4-13(19)18-12-7-11(16)10(15)6-9(12)14(20)21/h6-8,17H,3-5H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCDIKAZJHOKRQME-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.38
Rot. Bonds7

About 4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid

4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid (PubChem CID 62866446) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid
PubChem CID62866446
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid
SMILESCC(C)NCCCC(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C14H18F2N2O3/c1-8(2)17-5-3-4-13(19)18-12-7-11(16)10(15)6-9(12)14(20)21/h6-8,17H,3-5H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCDIKAZJHOKRQME-UHFFFAOYSA-N
XLogP2.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 62865365
4,5-difluoro-2-[(2-methoxyacetyl)amino]benzoic acid
CID 62865537
N-(2,6-dichloro-4-fluorophenyl)-4-(propan-2-ylamino)butanamide
CID 83079200
2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid
CID 64679134
5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 115411509
N-[1-(3,4-difluorophenyl)ethyl]-4-(propan-2-ylamino)butanamide
CID 60850443
N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide
CID 60850398
N-(2-acetamido-4,5-difluorophenyl)-4-(methylamino)butanamide;hydrochloride
CID 119757467
4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61157031
2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid
CID 62865745
4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 62865574
N-[2-(hydroxymethyl)phenyl]-4-(propan-2-ylamino)butanamide
CID 60850282

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid (CID 62866446) is 4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid is CC(C)NCCCC(=O)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid?
The InChIKey is CDIKAZJHOKRQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-8(2)17-5-3-4-13(19)18-12-7-11(16)10(15)6-9(12)14(20)21/h6-8,17H,3-5H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid?
4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid is sourced from PubChem (CID 62866446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).