(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine

C10H11F3N2O2 — CID 171198017

IUPAC(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine
SMILESN[C@H](CCC(F)(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)5-4-9(14)7-2-1-3-8(6-7)15(16)17/h1-3,6,9H,4-5,14H2/t9-/m1/s1
InChIKeyVJNVKKWWTWUSES-SECBINFHSA-N
MW248.20 g/mol
LogP2.94
Rot. Bonds4

About (1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine

(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine (PubChem CID 171198017) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is (1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine.

Molecular Properties

Compound Name(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine
PubChem CID171198017
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine
SMILESN[C@H](CCC(F)(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)5-4-9(14)7-2-1-3-8(6-7)15(16)17/h1-3,6,9H,4-5,14H2/t9-/m1/s1
InChIKeyVJNVKKWWTWUSES-SECBINFHSA-N
XLogP2.94
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.94
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

1-(3-nitrophenyl)butan-1-amine
CID 43200371
(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198257
(1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride
CID 171311370
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284
3-amino-3-(3-nitrophenyl)propanamide
CID 18949390
(1S)-1-(3-nitrophenyl)but-3-en-1-amine
CID 171217518
(1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride
CID 171205964
(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride
CID 171259803
2-methylsulfonyl-1-(3-nitrophenyl)ethanamine
CID 82359807
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride
CID 171219475
(1S)-1-(3-chlorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171219105
ethyl 5-amino-5-(3-nitrophenyl)pentanoate
CID 82367096

Frequently Asked Questions

What is the IUPAC name of (1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine?
The IUPAC name of (1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine (CID 171198017) is (1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine.
What is the SMILES notation for (1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine?
The canonical SMILES for (1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine is N[C@H](CCC(F)(F)F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine?
The InChIKey is VJNVKKWWTWUSES-SECBINFHSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c11-10(12,13)5-4-9(14)7-2-1-3-8(6-7)15(16)17/h1-3,6,9H,4-5,14H2/t9-/m1/s1.
What are the key properties of (1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine?
(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine has a molecular weight of 248.20 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine is sourced from PubChem (CID 171198017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).