5-(3-fluoro-5-nitroanilino)hexanoic acid

C12H15FN2O4 — CID 82846998

IUPAC5-(3-fluoro-5-nitroanilino)hexanoic acid
SMILESCC(CCCC(=O)O)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O4/c1-8(3-2-4-12(16)17)14-10-5-9(13)6-11(7-10)15(18)19/h5-8,14H,2-4H2,1H3,(H,16,17)
InChIKeyKQDHWKSMUVCISH-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.79
Rot. Bonds7

About 5-(3-fluoro-5-nitroanilino)hexanoic acid

5-(3-fluoro-5-nitroanilino)hexanoic acid (PubChem CID 82846998) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 5-(3-fluoro-5-nitroanilino)hexanoic acid.

Molecular Properties

Compound Name5-(3-fluoro-5-nitroanilino)hexanoic acid
PubChem CID82846998
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name5-(3-fluoro-5-nitroanilino)hexanoic acid
SMILESCC(CCCC(=O)O)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O4/c1-8(3-2-4-12(16)17)14-10-5-9(13)6-11(7-10)15(18)19/h5-8,14H,2-4H2,1H3,(H,16,17)
InChIKeyKQDHWKSMUVCISH-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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

3-fluoro-5-nitro-N-pentan-2-ylaniline
CID 60876122
4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107335440
5-(3-fluoro-5-nitroanilino)-4-methylpentanoic acid
CID 82683831
3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 60877643
3-fluoro-5-nitro-N-(1-phenylpropan-2-yl)aniline
CID 63011782
4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid
CID 107335402
N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline
CID 107334601
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
methyl 2-(3-fluoro-5-nitroanilino)propanoate
CID 60875357
5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid
CID 82845763
3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 61474560
3-fluoro-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 63292518

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-5-nitroanilino)hexanoic acid?
The IUPAC name of 5-(3-fluoro-5-nitroanilino)hexanoic acid (CID 82846998) is 5-(3-fluoro-5-nitroanilino)hexanoic acid.
What is the SMILES notation for 5-(3-fluoro-5-nitroanilino)hexanoic acid?
The canonical SMILES for 5-(3-fluoro-5-nitroanilino)hexanoic acid is CC(CCCC(=O)O)Nc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-(3-fluoro-5-nitroanilino)hexanoic acid?
The InChIKey is KQDHWKSMUVCISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-8(3-2-4-12(16)17)14-10-5-9(13)6-11(7-10)15(18)19/h5-8,14H,2-4H2,1H3,(H,16,17).
What are the key properties of 5-(3-fluoro-5-nitroanilino)hexanoic acid?
5-(3-fluoro-5-nitroanilino)hexanoic acid has a molecular weight of 270.26 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-5-nitroanilino)hexanoic acid is sourced from PubChem (CID 82846998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).