5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine

C13H17F3N2O2 — CID 115518960

IUPAC5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine
SMILESCc1c(CNCCCCC(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17F3N2O2/c1-10-11(5-4-6-12(10)18(19)20)9-17-8-3-2-7-13(14,15)16/h4-6,17H,2-3,7-9H2,1H3
InChIKeyAKIVKIPKCCDIHA-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.73
Rot. Bonds7

About 5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine

5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine (PubChem CID 115518960) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Name5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine
PubChem CID115518960
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine
SMILESCc1c(CNCCCCC(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17F3N2O2/c1-10-11(5-4-6-12(10)18(19)20)9-17-8-3-2-7-13(14,15)16/h4-6,17H,2-3,7-9H2,1H3
InChIKeyAKIVKIPKCCDIHA-UHFFFAOYSA-N
XLogP3.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.73
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

4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine
CID 107349368
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 103114868
2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol
CID 106309658
N-[(4-chloro-2-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518638
N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide
CID 103110735
N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115517478
2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 43591038
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760132
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine?
The IUPAC name of 5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine (CID 115518960) is 5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine.
What is the SMILES notation for 5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine?
The canonical SMILES for 5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine is Cc1c(CNCCCCC(F)(F)F)cccc1[N+](=O)[O-].
What is the InChIKey of 5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine?
The InChIKey is AKIVKIPKCCDIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-10-11(5-4-6-12(10)18(19)20)9-17-8-3-2-7-13(14,15)16/h4-6,17H,2-3,7-9H2,1H3.
What are the key properties of 5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine?
5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine has a molecular weight of 290.28 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine is sourced from PubChem (CID 115518960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).