N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine

C14H19F3N2O2 — CID 63201804

IUPACN-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine
SMILESCCNC(Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C14H19F3N2O2/c1-4-18-12(9(2)3)8-10-5-6-13(19(20)21)11(7-10)14(15,16)17/h5-7,9,12,18H,4,8H2,1-3H3
InChIKeyUNSCHLLUCZLANE-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.79
Rot. Bonds6

About N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine

N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine (PubChem CID 63201804) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine
PubChem CID63201804
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC NameN-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine
SMILESCCNC(Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C14H19F3N2O2/c1-4-18-12(9(2)3)8-10-5-6-13(19(20)21)11(7-10)14(15,16)17/h5-7,9,12,18H,4,8H2,1-3H3
InChIKeyUNSCHLLUCZLANE-UHFFFAOYSA-N
XLogP3.79
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.79
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-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 63355110
4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene
CID 63203076
N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine
CID 63676494
1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine
CID 63196886
methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 171238295
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946
N-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 62600569
N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine
CID 66102471
(1R)-N-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 165351611
1-[2-(difluoromethyl)-4-nitrophenyl]-N-ethyl-3-methylbutan-2-amine
CID 63734294
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol
CID 87525679

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine?
The IUPAC name of N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine (CID 63201804) is N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine?
The canonical SMILES for N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine is CCNC(Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(C)C.
What is the InChIKey of N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine?
The InChIKey is UNSCHLLUCZLANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-4-18-12(9(2)3)8-10-5-6-13(19(20)21)11(7-10)14(15,16)17/h5-7,9,12,18H,4,8H2,1-3H3.
What are the key properties of N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine?
N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine has a molecular weight of 304.31 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine is sourced from PubChem (CID 63201804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).