N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine

C13H17F3N2O2 — CID 63199940

IUPACN-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine
SMILESCCNC(C)C(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17F3N2O2/c1-4-17-9(3)8(2)11-6-5-10(13(14,15)16)7-12(11)18(19)20/h5-9,17H,4H2,1-3H3
InChIKeyVSYRDUYDCBEVRV-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.72
Rot. Bonds5

About N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine

N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine (PubChem CID 63199940) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine
PubChem CID63199940
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC NameN-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine
SMILESCCNC(C)C(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17F3N2O2/c1-4-17-9(3)8(2)11-6-5-10(13(14,15)16)7-12(11)18(19)20/h5-9,17H,4H2,1-3H3
InChIKeyVSYRDUYDCBEVRV-UHFFFAOYSA-N
XLogP3.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.72
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

2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine
CID 63197190
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
N-ethyl-3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-amine
CID 63597479
4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid
CID 67601209
1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820839
N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine
CID 82000897
N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 66106895
methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
CID 6932515
4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892972

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine?
The IUPAC name of N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine (CID 63199940) is N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine.
What is the SMILES notation for N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine?
The canonical SMILES for N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine is CCNC(C)C(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine?
The InChIKey is VSYRDUYDCBEVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-4-17-9(3)8(2)11-6-5-10(13(14,15)16)7-12(11)18(19)20/h5-9,17H,4H2,1-3H3.
What are the key properties of N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine?
N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine has a molecular weight of 290.29 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine is sourced from PubChem (CID 63199940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).