4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline

C13H15F5N2 — CID 63051095

IUPAC4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCN(CC(F)(F)F)c1c(F)cc(CNC2CC2)cc1F
InChIInChI=1S/C13H15F5N2/c1-20(7-13(16,17)18)12-10(14)4-8(5-11(12)15)6-19-9-2-3-9/h4-5,9,19H,2-3,6-7H2,1H3
InChIKeyZSZQPXIHPIQXHS-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.22
Rot. Bonds5

About 4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline

4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 63051095) has the molecular formula C13H15F5N2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID63051095
Molecular FormulaC13H15F5N2
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCN(CC(F)(F)F)c1c(F)cc(CNC2CC2)cc1F
InChIInChI=1S/C13H15F5N2/c1-20(7-13(16,17)18)12-10(14)4-8(5-11(12)15)6-19-9-2-3-9/h4-5,9,19H,2-3,6-7H2,1H3
InChIKeyZSZQPXIHPIQXHS-UHFFFAOYSA-N
XLogP3.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methylanilino]-2-methylpropan-2-ol
CID 79390187
4-[(cyclopropylamino)methyl]-2,6-difluoro-N,N-dimethylaniline
CID 63051609
N-cyclopentyl-4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methylaniline
CID 63052431
2,6-difluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline
CID 63058991
N-cyclopropyl-4-[(cyclopropylamino)methyl]-N-ethyl-2,6-difluoroaniline
CID 63051957
4-[(cyclopropylamino)methyl]-N-(1-cyclopropylethyl)-2,6-difluoro-N-methylaniline
CID 63052625
N-[[4-fluoro-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 107454401
4-(2-aminoethyl)-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 55236382
N-[(3,5-difluoro-4-methoxyphenyl)methyl]cyclopropanamine
CID 79891880
3-[(cyclopropylamino)methyl]-N-ethyl-5-fluoro-N-methylaniline
CID 106532184
N-cyclopropyl-5-[(cyclopropylamino)methyl]-3-methyl-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 80637515
2-[4-[(cyclopropylamino)methyl]-2,6-difluoro-N-propan-2-ylanilino]acetamide
CID 63077147

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline (CID 63051095) is 4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline is CN(CC(F)(F)F)c1c(F)cc(CNC2CC2)cc1F.
What is the InChIKey of 4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is ZSZQPXIHPIQXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5N2/c1-20(7-13(16,17)18)12-10(14)4-8(5-11(12)15)6-19-9-2-3-9/h4-5,9,19H,2-3,6-7H2,1H3.
What are the key properties of 4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 294.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 63051095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).