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

C11H13F3N2O2 — CID 103901295

IUPAC4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine
SMILESCC(CC(F)(F)F)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13F3N2O2/c1-8(6-11(12,13)14)15-7-9-2-4-10(5-3-9)16(17)18/h2-5,8,15H,6-7H2,1H3
InChIKeyKKFZKXRNFRKGGM-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.03
Rot. Bonds5

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

4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine (PubChem CID 103901295) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine
PubChem CID103901295
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine
SMILESCC(CC(F)(F)F)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13F3N2O2/c1-8(6-11(12,13)14)15-7-9-2-4-10(5-3-9)16(17)18/h2-5,8,15H,6-7H2,1H3
InChIKeyKKFZKXRNFRKGGM-UHFFFAOYSA-N
XLogP3.03
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine
CID 63450301
2-[(4-nitrophenyl)methylamino]propanamide
CID 43402378
N-[(4-nitrophenyl)methyl]-1-thiophen-2-ylpropan-2-amine
CID 43432789
1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine
CID 43694721
4-methoxy-4-methyl-N-[2-(4-nitrophenyl)ethyl]pentan-2-amine
CID 61220619
1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 43432653
2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine
CID 102609871
2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 115757471
(2R)-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 40727263
N-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 86662371
N-ethyl-2-[(4-nitrophenyl)methylamino]propanamide
CID 43400092

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine (CID 103901295) is 4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine is CC(CC(F)(F)F)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine?
The InChIKey is KKFZKXRNFRKGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-8(6-11(12,13)14)15-7-9-2-4-10(5-3-9)16(17)18/h2-5,8,15H,6-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine?
4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine has a molecular weight of 262.23 g/mol, XLogP of 3.03, 5 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-[(4-nitrophenyl)methyl]butan-2-amine is sourced from PubChem (CID 103901295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).