6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid

C14H19FN2O4 — CID 115980893

IUPAC6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid
SMILESCC(CCNCc1cc(F)cc([N+](=O)[O-])c1)CCC(=O)O
InChIInChI=1S/C14H19FN2O4/c1-10(2-3-14(18)19)4-5-16-9-11-6-12(15)8-13(7-11)17(20)21/h6-8,10,16H,2-5,9H2,1H3,(H,18,19)
InChIKeyZQCKGZPNSQAAOC-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.71
Rot. Bonds9

About 6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid

6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid (PubChem CID 115980893) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid
PubChem CID115980893
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid
SMILESCC(CCNCc1cc(F)cc([N+](=O)[O-])c1)CCC(=O)O
InChIInChI=1S/C14H19FN2O4/c1-10(2-3-14(18)19)4-5-16-9-11-6-12(15)8-13(7-11)17(20)21/h6-8,10,16H,2-5,9H2,1H3,(H,18,19)
InChIKeyZQCKGZPNSQAAOC-UHFFFAOYSA-N
XLogP2.71
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689
3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide
CID 112646669
4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246397
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
5-(3-fluoro-5-nitroanilino)-4-methylpentanoic acid
CID 82683831
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 112646763
4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107335440
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
CID 102698114
N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 112646667
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid
CID 65289864

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid?
The IUPAC name of 6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid (CID 115980893) is 6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid is CC(CCNCc1cc(F)cc([N+](=O)[O-])c1)CCC(=O)O.
What is the InChIKey of 6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid?
The InChIKey is ZQCKGZPNSQAAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-10(2-3-14(18)19)4-5-16-9-11-6-12(15)8-13(7-11)17(20)21/h6-8,10,16H,2-5,9H2,1H3,(H,18,19).
What are the key properties of 6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid?
6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid has a molecular weight of 298.31 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid is sourced from PubChem (CID 115980893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).