1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine

C10H11F3N2O2 — CID 117047399

IUPAC1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine
SMILESNC(CCc1ccccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)9(14)6-5-7-3-1-2-4-8(7)15(16)17/h1-4,9H,5-6,14H2
InChIKeyDOOKRKFGBQCQAL-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.42
Rot. Bonds4

About 1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine

1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine (PubChem CID 117047399) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine
PubChem CID117047399
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine
SMILESNC(CCc1ccccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)9(14)6-5-7-3-1-2-4-8(7)15(16)17/h1-4,9H,5-6,14H2
InChIKeyDOOKRKFGBQCQAL-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
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)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
1-(2-nitrophenyl)pentan-3-amine
CID 43370528
4-methyl-3-[2-(2-nitrophenyl)ethyl]pentan-2-amine
CID 55146049
1,1,1-trifluoro-4-(3-nitrophenyl)butan-2-amine
CID 117047387
1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine
CID 65017978
1-(4-chloro-3-methylpentyl)-2-nitrobenzene
CID 63062823
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
3-(2-nitrophenyl)propan-1-amine
CID 15715793
1-(2-fluorophenyl)-3-(2-nitrophenyl)propan-2-amine
CID 65017800
1,2-bis(2-nitrophenyl)ethanamine
CID 145318541
N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 54891644
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine (CID 117047399) is 1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine is NC(CCc1ccccc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine?
The InChIKey is DOOKRKFGBQCQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c11-10(12,13)9(14)6-5-7-3-1-2-4-8(7)15(16)17/h1-4,9H,5-6,14H2.
What are the key properties of 1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine?
1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine has a molecular weight of 248.20 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine is sourced from PubChem (CID 117047399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).