2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C19H18F3N3O — CID 3255838

IUPAC2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCC1CCc2nc(N)c(C#N)c(-c3ccc(OC(F)(F)F)cc3)c2C1
InChIInChI=1S/C19H18F3N3O/c1-2-11-3-8-16-14(9-11)17(15(10-23)18(24)25-16)12-4-6-13(7-5-12)26-19(20,21)22/h4-7,11H,2-3,8-9H2,1H3,(H2,24,25)
InChIKeyQQHLKDKEHADYBN-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.62
Rot. Bonds3

About 2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3255838) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is 2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3255838
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCC1CCc2nc(N)c(C#N)c(-c3ccc(OC(F)(F)F)cc3)c2C1
InChIInChI=1S/C19H18F3N3O/c1-2-11-3-8-16-14(9-11)17(15(10-23)18(24)25-16)12-4-6-13(7-5-12)26-19(20,21)22/h4-7,11H,2-3,8-9H2,1H3,(H2,24,25)
InChIKeyQQHLKDKEHADYBN-UHFFFAOYSA-N
XLogP4.62
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3255838) is 2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CCC1CCc2nc(N)c(C#N)c(-c3ccc(OC(F)(F)F)cc3)c2C1.
What is the InChIKey of 2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is QQHLKDKEHADYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O/c1-2-11-3-8-16-14(9-11)17(15(10-23)18(24)25-16)12-4-6-13(7-5-12)26-19(20,21)22/h4-7,11H,2-3,8-9H2,1H3,(H2,24,25).
What are the key properties of 2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 361.37 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3255838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).