2-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetonitrile

C18H15F3N2 — CID 175939167

IUPAC2-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetonitrile
SMILESN#CCc1cccc2c1CCCN2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2/c19-18(20,21)14-6-8-15(9-7-14)23-12-2-4-16-13(10-11-22)3-1-5-17(16)23/h1,3,5-9H,2,4,10,12H2
InChIKeyYSXCKYCOWIGKCU-UHFFFAOYSA-N
MW316.33 g/mol
LogP4.86
Rot. Bonds2

About 2-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetonitrile

2-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetonitrile (PubChem CID 175939167) has the molecular formula C18H15F3N2 and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetonitrile
PubChem CID175939167
Molecular FormulaC18H15F3N2
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name2-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetonitrile
SMILESN#CCc1cccc2c1CCCN2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2/c19-18(20,21)14-6-8-15(9-7-14)23-12-2-4-16-13(10-11-22)3-1-5-17(16)23/h1,3,5-9H,2,4,10,12H2
InChIKeyYSXCKYCOWIGKCU-UHFFFAOYSA-N
XLogP4.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetonitrile?
The IUPAC name of 2-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetonitrile (CID 175939167) is 2-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetonitrile.
What is the SMILES notation for 2-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetonitrile?
The canonical SMILES for 2-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetonitrile is N#CCc1cccc2c1CCCN2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetonitrile?
The InChIKey is YSXCKYCOWIGKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2/c19-18(20,21)14-6-8-15(9-7-14)23-12-2-4-16-13(10-11-22)3-1-5-17(16)23/h1,3,5-9H,2,4,10,12H2.
What are the key properties of 2-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetonitrile?
2-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetonitrile has a molecular weight of 316.33 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetonitrile is sourced from PubChem (CID 175939167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).