2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid

C16H19ClF3N3O2 — CID 123186323

IUPAC2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1c(NC[C@H]2NCC[C@@H]2C)ccc(C#N)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18ClN3.C2HF3O2/c1-9-5-6-17-13(9)8-18-12-4-3-11(7-16)14(15)10(12)2;3-2(4,5)1(6)7/h3-4,9,13,17-18H,5-6,8H2,1-2H3;(H,6,7)/t9-,13+;/m0./s1
InChIKeyWFYRJLUNMHOSOQ-BTJVGWIPSA-N
MW377.79 g/mol
LogP3.56
Rot. Bonds3

About 2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid

2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 123186323) has the molecular formula C16H19ClF3N3O2 and a molecular weight of 377.79 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID123186323
Molecular FormulaC16H19ClF3N3O2
Molecular Weight377.79 g/mol
Exact Mass377.11
IUPAC Name2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1c(NC[C@H]2NCC[C@@H]2C)ccc(C#N)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18ClN3.C2HF3O2/c1-9-5-6-17-13(9)8-18-12-4-3-11(7-16)14(15)10(12)2;3-2(4,5)1(6)7/h3-4,9,13,17-18H,5-6,8H2,1-2H3;(H,6,7)/t9-,13+;/m0./s1
InChIKeyWFYRJLUNMHOSOQ-BTJVGWIPSA-N
XLogP3.56
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile
CID 59754265
4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid
CID 69018993
1-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea
CID 146029497
2-chloro-3-methyl-4-[[(1R,2S)-2-methylcyclopentyl]amino]benzonitrile
CID 126752672
2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile
CID 126752630
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate
CID 146027208
tert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate
CID 131744130
2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350
(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 59754294
3-chloro-N-(2,4-dimethylpiperidin-3-yl)-4-methylbenzamide;2,2,2-trifluoroacetic acid
CID 146121189
(2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid
CID 67531076

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid (CID 123186323) is 2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid is Cc1c(NC[C@H]2NCC[C@@H]2C)ccc(C#N)c1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is WFYRJLUNMHOSOQ-BTJVGWIPSA-N. The full InChI is InChI=1S/C14H18ClN3.C2HF3O2/c1-9-5-6-17-13(9)8-18-12-4-3-11(7-16)14(15)10(12)2;3-2(4,5)1(6)7/h3-4,9,13,17-18H,5-6,8H2,1-2H3;(H,6,7)/t9-,13+;/m0./s1.
What are the key properties of 2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid?
2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 377.79 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123186323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).