6-[2-(trifluoromethyl)phenyl]pyrimidine-4-carbonitrile

C12H6F3N3 — CID 58774788

IUPAC6-[2-(trifluoromethyl)phenyl]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(-c2ccccc2C(F)(F)F)ncn1
InChIInChI=1S/C12H6F3N3/c13-12(14,15)10-4-2-1-3-9(10)11-5-8(6-16)17-7-18-11/h1-5,7H
InChIKeyKELIMJGTPXMKLB-UHFFFAOYSA-N
MW249.20 g/mol
LogP3.03
Rot. Bonds1

About 6-[2-(trifluoromethyl)phenyl]pyrimidine-4-carbonitrile

6-[2-(trifluoromethyl)phenyl]pyrimidine-4-carbonitrile (PubChem CID 58774788) has the molecular formula C12H6F3N3 and a molecular weight of 249.20 g/mol. Its IUPAC name is 6-[2-(trifluoromethyl)phenyl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[2-(trifluoromethyl)phenyl]pyrimidine-4-carbonitrile
PubChem CID58774788
Molecular FormulaC12H6F3N3
Molecular Weight249.20 g/mol
Exact Mass249.05
IUPAC Name6-[2-(trifluoromethyl)phenyl]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(-c2ccccc2C(F)(F)F)ncn1
InChIInChI=1S/C12H6F3N3/c13-12(14,15)10-4-2-1-3-9(10)11-5-8(6-16)17-7-18-11/h1-5,7H
InChIKeyKELIMJGTPXMKLB-UHFFFAOYSA-N
XLogP3.03
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-bis[2-(trifluoromethyl)phenyl]pyrimidine
CID 118817860
3-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-one
CID 141280279
3,5-bis[2-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
CID 134623343
4-ethynyl-2-[2-(trifluoromethyl)phenyl]pyridine
CID 171365545
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
5-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazine-3-carbonitrile
CID 138496652
2-chloro-5-[2-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 118998520
4-methoxy-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyridine
CID 134628438
3-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 138496672
2,4-bis[2-(trifluoromethyl)phenyl]pyrimidine
CID 174722117
4-[N-methyl-2-(trifluoromethyl)anilino]pyridine-2-carbonitrile
CID 58360520
5-fluoro-2-[2-(trifluoromethyl)phenyl]pyridine-4-carbaldehyde
CID 133089617

Frequently Asked Questions

What is the IUPAC name of 6-[2-(trifluoromethyl)phenyl]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[2-(trifluoromethyl)phenyl]pyrimidine-4-carbonitrile (CID 58774788) is 6-[2-(trifluoromethyl)phenyl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[2-(trifluoromethyl)phenyl]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[2-(trifluoromethyl)phenyl]pyrimidine-4-carbonitrile is N#Cc1cc(-c2ccccc2C(F)(F)F)ncn1.
What is the InChIKey of 6-[2-(trifluoromethyl)phenyl]pyrimidine-4-carbonitrile?
The InChIKey is KELIMJGTPXMKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3/c13-12(14,15)10-4-2-1-3-9(10)11-5-8(6-16)17-7-18-11/h1-5,7H.
What are the key properties of 6-[2-(trifluoromethyl)phenyl]pyrimidine-4-carbonitrile?
6-[2-(trifluoromethyl)phenyl]pyrimidine-4-carbonitrile has a molecular weight of 249.20 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(trifluoromethyl)phenyl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 58774788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).