2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile

C14H15ClF3N3 — CID 62501418

IUPAC2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile
SMILESN#Cc1c(Cl)cccc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H15ClF3N3/c15-12-2-1-3-13(11(12)6-19)20-7-10-4-5-21(8-10)9-14(16,17)18/h1-3,10,20H,4-5,7-9H2
InChIKeyLWHHVEVUKSGYGT-UHFFFAOYSA-N
MW317.74 g/mol
LogP3.51
Rot. Bonds4

About 2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile

2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile (PubChem CID 62501418) has the molecular formula C14H15ClF3N3 and a molecular weight of 317.74 g/mol. Its IUPAC name is 2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile
PubChem CID62501418
Molecular FormulaC14H15ClF3N3
Molecular Weight317.74 g/mol
Exact Mass317.09
IUPAC Name2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile
SMILESN#Cc1c(Cl)cccc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H15ClF3N3/c15-12-2-1-3-13(11(12)6-19)20-7-10-4-5-21(8-10)9-14(16,17)18/h1-3,10,20H,4-5,7-9H2
InChIKeyLWHHVEVUKSGYGT-UHFFFAOYSA-N
XLogP3.51
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024724
6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine
CID 80647041
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111174713
4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile
CID 97223248
5-bromo-3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 103580083
2-chloro-6-(thian-2-ylmethylamino)benzonitrile
CID 80601183
4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one
CID 133371476
N-(3-chloro-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43772940
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 61253564
1-cyclopropyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]methanamine
CID 60856164
4,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
CID 60856650
2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile
CID 106325544

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile?
The IUPAC name of 2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile (CID 62501418) is 2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile?
The canonical SMILES for 2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile is N#Cc1c(Cl)cccc1NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile?
The InChIKey is LWHHVEVUKSGYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3/c15-12-2-1-3-13(11(12)6-19)20-7-10-4-5-21(8-10)9-14(16,17)18/h1-3,10,20H,4-5,7-9H2.
What are the key properties of 2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile?
2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile has a molecular weight of 317.74 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile is sourced from PubChem (CID 62501418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).