3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile

C14H6ClF6N3O — CID 151133438

IUPAC3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)cc(Cl)c1Cn1cnc(C(F)(F)F)cc1=O
InChIInChI=1S/C14H6ClF6N3O/c15-10-2-8(13(16,17)18)1-7(4-22)9(10)5-24-6-23-11(3-12(24)25)14(19,20)21/h1-3,6H,5H2
InChIKeyMUSGJZOVDWXWTI-UHFFFAOYSA-N
MW381.66 g/mol
LogP3.85
Rot. Bonds2

About 3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile

3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 151133438) has the molecular formula C14H6ClF6N3O and a molecular weight of 381.66 g/mol. Its IUPAC name is 3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile
PubChem CID151133438
Molecular FormulaC14H6ClF6N3O
Molecular Weight381.66 g/mol
Exact Mass381.01
IUPAC Name3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)cc(Cl)c1Cn1cnc(C(F)(F)F)cc1=O
InChIInChI=1S/C14H6ClF6N3O/c15-10-2-8(13(16,17)18)1-7(4-22)9(10)5-24-6-23-11(3-12(24)25)14(19,20)21/h1-3,6H,5H2
InChIKeyMUSGJZOVDWXWTI-UHFFFAOYSA-N
XLogP3.85
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.66
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]acetate
CID 171029998
3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 19819655
5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107885724
4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 114582271
N-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]-N-methylacetamide
CID 156808248
3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 166336855
2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile
CID 148666748
1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 3401702
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-trichloroethenyl)pyrazole-3-carbonitrile
CID 21188092
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-4-oxopyrimidine-5-carbonitrile
CID 2767243
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 67446980
3-bromo-2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-(trifluoromethoxy)benzonitrile
CID 19779375

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile (CID 151133438) is 3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)cc(Cl)c1Cn1cnc(C(F)(F)F)cc1=O.
What is the InChIKey of 3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is MUSGJZOVDWXWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF6N3O/c15-10-2-8(13(16,17)18)1-7(4-22)9(10)5-24-6-23-11(3-12(24)25)14(19,20)21/h1-3,6H,5H2.
What are the key properties of 3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile?
3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 381.66 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 151133438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).