4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine

C11H12F4N2O2 — CID 107349368

IUPAC4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine
SMILESO=[N+]([O-])c1cccc(CNCCCC(F)(F)F)c1F
InChIInChI=1S/C11H12F4N2O2/c12-10-8(3-1-4-9(10)17(18)19)7-16-6-2-5-11(13,14)15/h1,3-4,16H,2,5-7H2
InChIKeyNKYIPWGYIVJJER-UHFFFAOYSA-N
MW280.22 g/mol
LogP3.17
Rot. Bonds6

About 4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine

4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine (PubChem CID 107349368) has the molecular formula C11H12F4N2O2 and a molecular weight of 280.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine
PubChem CID107349368
Molecular FormulaC11H12F4N2O2
Molecular Weight280.22 g/mol
Exact Mass280.08
IUPAC Name4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine
SMILESO=[N+]([O-])c1cccc(CNCCCC(F)(F)F)c1F
InChIInChI=1S/C11H12F4N2O2/c12-10-8(3-1-4-9(10)17(18)19)7-16-6-2-5-11(13,14)15/h1,3-4,16H,2,5-7H2
InChIKeyNKYIPWGYIVJJER-UHFFFAOYSA-N
XLogP3.17
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106429284
5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine
CID 115518960
2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349447
N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79039573
N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 107348955
1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-ol
CID 107349234
N-[(4-chloro-2-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518638
2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349466
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087
N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115517478
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 107349277
4-[(2-fluoro-3-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146699

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine (CID 107349368) is 4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine is O=[N+]([O-])c1cccc(CNCCCC(F)(F)F)c1F.
What is the InChIKey of 4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine?
The InChIKey is NKYIPWGYIVJJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O2/c12-10-8(3-1-4-9(10)17(18)19)7-16-6-2-5-11(13,14)15/h1,3-4,16H,2,5-7H2.
What are the key properties of 4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine?
4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine has a molecular weight of 280.22 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine is sourced from PubChem (CID 107349368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).