1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine

C14H17F3N2O2 — CID 63355110

IUPAC1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
SMILESCCNC(Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C14H17F3N2O2/c1-2-18-12(10-4-5-10)8-9-3-6-13(19(20)21)11(7-9)14(15,16)17/h3,6-7,10,12,18H,2,4-5,8H2,1H3
InChIKeyATYXXSMUZBLGIM-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.54
Rot. Bonds6

About 1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine

1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 63355110) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
PubChem CID63355110
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
SMILESCCNC(Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C14H17F3N2O2/c1-2-18-12(10-4-5-10)8-9-3-6-13(19(20)21)11(7-9)14(15,16)17/h3,6-7,10,12,18H,2,4-5,8H2,1H3
InChIKeyATYXXSMUZBLGIM-UHFFFAOYSA-N
XLogP3.54
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.54
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-(3-methyl-4-nitrophenyl)ethanamine
CID 63354874
N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63201804
1-cyclopropyl-N-ethyl-2-(4-nitro-3-propan-2-yloxyphenyl)ethanamine
CID 83003504
4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene
CID 63203076
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
1-cyclobutyl-N-ethyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 55040821
1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 115301528
N-[1-cyclopropyl-2-(5-fluoro-2-nitrophenyl)ethyl]propan-1-amine
CID 63355187
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine (CID 63355110) is 1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine is CCNC(Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C1CC1.
What is the InChIKey of 1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is ATYXXSMUZBLGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-2-18-12(10-4-5-10)8-9-3-6-13(19(20)21)11(7-9)14(15,16)17/h3,6-7,10,12,18H,2,4-5,8H2,1H3.
What are the key properties of 1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine?
1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 302.30 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 63355110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).