3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile

C17H15F3N2 — CID 42955451

IUPAC3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile
SMILESCC(NCc1cccc(C#N)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N2/c1-12(15-5-7-16(8-6-15)17(18,19)20)22-11-14-4-2-3-13(9-14)10-21/h2-9,12,22H,11H2,1H3
InChIKeyCPVXXUZYXVQNIZ-UHFFFAOYSA-N
MW304.32 g/mol
LogP4.43
Rot. Bonds4

About 3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile

3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile (PubChem CID 42955451) has the molecular formula C17H15F3N2 and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile
PubChem CID42955451
Molecular FormulaC17H15F3N2
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile
SMILESCC(NCc1cccc(C#N)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N2/c1-12(15-5-7-16(8-6-15)17(18,19)20)22-11-14-4-2-3-13(9-14)10-21/h2-9,12,22H,11H2,1H3
InChIKeyCPVXXUZYXVQNIZ-UHFFFAOYSA-N
XLogP4.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[1-(4-propylphenyl)ethylamino]methyl]benzonitrile
CID 60918212
4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile
CID 43123252
3-[[1-(2,6-difluorophenyl)ethylamino]methyl]benzonitrile
CID 60919228
3-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 28683484
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile
CID 86782131
3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 42914218
3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
CID 102869098
1-[(3-cyanophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420163
3-[[1-(furan-2-yl)ethylamino]methyl]benzonitrile
CID 43401833
3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile
CID 43433776
3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile
CID 43181376
(1S)-1-(3-fluorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 28541344

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile?
The IUPAC name of 3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile (CID 42955451) is 3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile is CC(NCc1cccc(C#N)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile?
The InChIKey is CPVXXUZYXVQNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2/c1-12(15-5-7-16(8-6-15)17(18,19)20)22-11-14-4-2-3-13(9-14)10-21/h2-9,12,22H,11H2,1H3.
What are the key properties of 3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile?
3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile has a molecular weight of 304.32 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile is sourced from PubChem (CID 42955451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).