3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile

C17H23F3N4 — CID 75510041

IUPAC3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile
SMILESCN(C)C1CCN(CCNc2cc(C#N)ccc2C(F)(F)F)CC1
InChIInChI=1S/C17H23F3N4/c1-23(2)14-5-8-24(9-6-14)10-7-22-16-11-13(12-21)3-4-15(16)17(18,19)20/h3-4,11,14,22H,5-10H2,1-2H3
InChIKeyLKVXJGVYKWKRKM-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.01
Rot. Bonds5

About 3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile

3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile (PubChem CID 75510041) has the molecular formula C17H23F3N4 and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile
PubChem CID75510041
Molecular FormulaC17H23F3N4
Molecular Weight340.39 g/mol
Exact Mass340.19
IUPAC Name3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile
SMILESCN(C)C1CCN(CCNc2cc(C#N)ccc2C(F)(F)F)CC1
InChIInChI=1S/C17H23F3N4/c1-23(2)14-5-8-24(9-6-14)10-7-22-16-11-13(12-21)3-4-15(16)17(18,19)20/h3-4,11,14,22H,5-10H2,1-2H3
InChIKeyLKVXJGVYKWKRKM-UHFFFAOYSA-N
XLogP3.01
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile
CID 133381276
3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile
CID 86797745
3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile
CID 86797700
N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide
CID 86797695
1-[2-(2-chloroanilino)ethyl]-N,N-dimethylpiperidin-4-amine
CID 55089751
3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile
CID 86797657
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile
CID 82809933
3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
CID 114515804
4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile
CID 107444968
3-[2-(6-chloro-3-pyridinyl)ethylamino]-4-(trifluoromethyl)benzonitrile
CID 133491501
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile (CID 75510041) is 3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile is CN(C)C1CCN(CCNc2cc(C#N)ccc2C(F)(F)F)CC1.
What is the InChIKey of 3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile?
The InChIKey is LKVXJGVYKWKRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4/c1-23(2)14-5-8-24(9-6-14)10-7-22-16-11-13(12-21)3-4-15(16)17(18,19)20/h3-4,11,14,22H,5-10H2,1-2H3.
What are the key properties of 3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile?
3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile has a molecular weight of 340.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 75510041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).