2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid

C14H19FN2O4 — CID 104699839

IUPAC2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
SMILESCC(C)CN(c1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H19FN2O4/c1-8(2)7-16(9(3)4)12-5-10(14(18)19)11(15)6-13(12)17(20)21/h5-6,8-9H,7H2,1-4H3,(H,18,19)
InChIKeyRDZGYQSAOOTNLR-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.30
Rot. Bonds6

About 2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid

2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid (PubChem CID 104699839) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
PubChem CID104699839
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
SMILESCC(C)CN(c1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H19FN2O4/c1-8(2)7-16(9(3)4)12-5-10(14(18)19)11(15)6-13(12)17(20)21/h5-6,8-9H,7H2,1-4H3,(H,18,19)
InChIKeyRDZGYQSAOOTNLR-UHFFFAOYSA-N
XLogP3.30
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699830
2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid
CID 104700070
5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 107480363
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 113442915
2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid
CID 104699777
methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate
CID 104699653
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 63598150
5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid
CID 104699822

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid?
The IUPAC name of 2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid (CID 104699839) is 2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid is CC(C)CN(c1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid?
The InChIKey is RDZGYQSAOOTNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-8(2)7-16(9(3)4)12-5-10(14(18)19)11(15)6-13(12)17(20)21/h5-6,8-9H,7H2,1-4H3,(H,18,19).
What are the key properties of 2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid?
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid has a molecular weight of 298.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 104699839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).