2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline

C14H12F3N3 — CID 31535193

IUPAC2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1ccnc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C14H12F3N3/c15-14(16,17)12-5-7-18-13(19-12)20-8-6-10-3-1-2-4-11(10)9-20/h1-5,7H,6,8-9H2
InChIKeyKTUSXKLLLATQEI-UHFFFAOYSA-N
MW279.27 g/mol
LogP3.06
Rot. Bonds1

About 2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline

2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 31535193) has the molecular formula C14H12F3N3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID31535193
Molecular FormulaC14H12F3N3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1ccnc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C14H12F3N3/c15-14(16,17)12-5-7-18-13(19-12)20-8-6-10-3-1-2-4-11(10)9-20/h1-5,7H,6,8-9H2
InChIKeyKTUSXKLLLATQEI-UHFFFAOYSA-N
XLogP3.06
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 36724245
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-4-amine
CID 116796836
2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112894219
4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]morpholine
CID 112886562
2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 66493824
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)pyrimidin-4-amine
CID 112883178
8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 112894346
2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 115620482
N-(2,6-difluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109308085
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 112894284
2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 166068939
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid
CID 82299175

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline (CID 31535193) is 2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline is FC(F)(F)c1ccnc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is KTUSXKLLLATQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3/c15-14(16,17)12-5-7-18-13(19-12)20-8-6-10-3-1-2-4-11(10)9-20/h1-5,7H,6,8-9H2.
What are the key properties of 2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline?
2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 279.27 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 31535193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).