2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C13H14F3N3O — CID 103877964

IUPAC2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1NCC(O)C(F)(F)F)CCCC2
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)11(20)7-18-12-9(6-17)5-8-3-1-2-4-10(8)19-12/h5,11,20H,1-4,7H2,(H,18,19)
InChIKeyXVSXJPUGZRMQEL-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.17
Rot. Bonds3

About 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 103877964) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID103877964
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1NCC(O)C(F)(F)F)CCCC2
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)11(20)7-18-12-9(6-17)5-8-3-1-2-4-10(8)19-12/h5,11,20H,1-4,7H2,(H,18,19)
InChIKeyXVSXJPUGZRMQEL-UHFFFAOYSA-N
XLogP2.17
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-(2-hydroxypentylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 115622839
2-[(3-methyl-2-propan-2-ylbutyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 102906136
2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid
CID 65226528
2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 54940405
2-(2-aminobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63731206
2-(2-hydroxyethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 60980187
2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 106842232
2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 107815193
2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid
CID 65226430
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 106185583
2-[(2-amino-2-methylpropyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 78954868
2-[2-(1,3-thiazol-2-yl)propylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 104577235

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 103877964) is 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1NCC(O)C(F)(F)F)CCCC2.
What is the InChIKey of 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XVSXJPUGZRMQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c14-13(15,16)11(20)7-18-12-9(6-17)5-8-3-1-2-4-10(8)19-12/h5,11,20H,1-4,7H2,(H,18,19).
What are the key properties of 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 285.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 103877964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).