3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid

C12H14ClFN2O4 — CID 66078725

IUPAC3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid
SMILESCC(C)N(CCC(=O)O)c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClFN2O4/c1-7(2)15(4-3-12(17)18)10-6-9(14)8(13)5-11(10)16(19)20/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyUQGICDAJBSOMSP-UHFFFAOYSA-N
MW304.71 g/mol
LogP3.08
Rot. Bonds6

About 3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid

3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid (PubChem CID 66078725) has the molecular formula C12H14ClFN2O4 and a molecular weight of 304.71 g/mol. Its IUPAC name is 3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid
PubChem CID66078725
Molecular FormulaC12H14ClFN2O4
Molecular Weight304.71 g/mol
Exact Mass304.06
IUPAC Name3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid
SMILESCC(C)N(CCC(=O)O)c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClFN2O4/c1-7(2)15(4-3-12(17)18)10-6-9(14)8(13)5-11(10)16(19)20/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyUQGICDAJBSOMSP-UHFFFAOYSA-N
XLogP3.08
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 53.08
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'}

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Related Compounds

3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 63598150
2-(4-chloro-5-fluoro-2-nitro-N-pentan-3-ylanilino)ethanol
CID 66079383
methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate
CID 66077647
2-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699830
3-(5-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104712830
3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid
CID 66115704
3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid
CID 83268521
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid
CID 66111819
2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid
CID 66078529
4-(2-nitro-N-propan-2-ylanilino)butanoic acid
CID 55029426

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid?
The IUPAC name of 3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid (CID 66078725) is 3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for 3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid?
The canonical SMILES for 3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid is CC(C)N(CCC(=O)O)c1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid?
The InChIKey is UQGICDAJBSOMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O4/c1-7(2)15(4-3-12(17)18)10-6-9(14)8(13)5-11(10)16(19)20/h5-7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid?
3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid has a molecular weight of 304.71 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 66078725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).