4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline

C13H14F6N2 — CID 81117129

IUPAC4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(CN(CC(F)(F)F)C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F6N2/c14-12(15,16)7-21(10-3-4-10)6-8-1-2-9(20)5-11(8)13(17,18)19/h1-2,5,10H,3-4,6-7,20H2
InChIKeyMVFGXMSXBQWYGV-UHFFFAOYSA-N
MW312.26 g/mol
LogP3.81
Rot. Bonds4

About 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline

4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline (PubChem CID 81117129) has the molecular formula C13H14F6N2 and a molecular weight of 312.26 g/mol. Its IUPAC name is 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline
PubChem CID81117129
Molecular FormulaC13H14F6N2
Molecular Weight312.26 g/mol
Exact Mass312.11
IUPAC Name4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(CN(CC(F)(F)F)C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F6N2/c14-12(15,16)7-21(10-3-4-10)6-8-1-2-9(20)5-11(8)13(17,18)19/h1-2,5,10H,3-4,6-7,20H2
InChIKeyMVFGXMSXBQWYGV-UHFFFAOYSA-N
XLogP3.81
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline (CID 81117129) is 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline is Nc1ccc(CN(CC(F)(F)F)C2CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is MVFGXMSXBQWYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6N2/c14-12(15,16)7-21(10-3-4-10)6-8-1-2-9(20)5-11(8)13(17,18)19/h1-2,5,10H,3-4,6-7,20H2.
What are the key properties of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline?
4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 312.26 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).