3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid

C12H15FN2O4 — CID 81066857

IUPAC3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid
SMILESCCC(CNc1cc(F)cc([N+](=O)[O-])c1)CC(=O)O
InChIInChI=1S/C12H15FN2O4/c1-2-8(3-12(16)17)7-14-10-4-9(13)5-11(6-10)15(18)19/h4-6,8,14H,2-3,7H2,1H3,(H,16,17)
InChIKeyVYMDKTQDDHYOBD-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.65
Rot. Bonds7

About 3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid

3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid (PubChem CID 81066857) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid
PubChem CID81066857
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid
SMILESCCC(CNc1cc(F)cc([N+](=O)[O-])c1)CC(=O)O
InChIInChI=1S/C12H15FN2O4/c1-2-8(3-12(16)17)7-14-10-4-9(13)5-11(6-10)15(18)19/h4-6,8,14H,2-3,7H2,1H3,(H,16,17)
InChIKeyVYMDKTQDDHYOBD-UHFFFAOYSA-N
XLogP2.65
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.65
H-Bond Donors ≤ 52
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

5-(3-fluoro-5-nitroanilino)-4-methylpentanoic acid
CID 82683831
2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid
CID 107475171
3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid
CID 81073272
N-(3-fluoro-5-nitrophenyl)propanamide
CID 107335364
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol
CID 114093741
3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
CID 81066254
3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline
CID 113484183
2-(3-fluoro-5-nitroanilino)-2-methylbutanoic acid
CID 79798618
4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107335440
3-fluoro-N-(3-methylpentan-2-yl)-5-nitroaniline
CID 54950300
5-(3-fluoro-5-nitroanilino)hexanoic acid
CID 82846998

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid?
The IUPAC name of 3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid (CID 81066857) is 3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid?
The canonical SMILES for 3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid is CCC(CNc1cc(F)cc([N+](=O)[O-])c1)CC(=O)O.
What is the InChIKey of 3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid?
The InChIKey is VYMDKTQDDHYOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-2-8(3-12(16)17)7-14-10-4-9(13)5-11(6-10)15(18)19/h4-6,8,14H,2-3,7H2,1H3,(H,16,17).
What are the key properties of 3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid?
3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid has a molecular weight of 270.26 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid is sourced from PubChem (CID 81066857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).