1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile

C9H6ClF3N4 — CID 169118770

IUPAC1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile
SMILESN#CC1CN(c2nc(Cl)ncc2C(F)(F)F)C1
InChIInChI=1S/C9H6ClF3N4/c10-8-15-2-6(9(11,12)13)7(16-8)17-3-5(1-14)4-17/h2,5H,3-4H2
InChIKeyCWDNOIGQNXDXEJ-UHFFFAOYSA-N
MW262.62 g/mol
LogP2.11
Rot. Bonds1

About 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile

1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile (PubChem CID 169118770) has the molecular formula C9H6ClF3N4 and a molecular weight of 262.62 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile
PubChem CID169118770
Molecular FormulaC9H6ClF3N4
Molecular Weight262.62 g/mol
Exact Mass262.02
IUPAC Name1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile
SMILESN#CC1CN(c2nc(Cl)ncc2C(F)(F)F)C1
InChIInChI=1S/C9H6ClF3N4/c10-8-15-2-6(9(11,12)13)7(16-8)17-3-5(1-14)4-17/h2,5H,3-4H2
InChIKeyCWDNOIGQNXDXEJ-UHFFFAOYSA-N
XLogP2.11
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.62
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Amino-2-(diethylamino)-5-pyrimidinecarbonitrile
CID 2816412
4-Amino-2-chloropyrimidine-5-carbonitrile
CID 2801166
4-Amino-2-(heptafluoropropyl)pyrimidine-5-carbonitrile
CID 86614626
2-Chloro-5-(trifluoromethyl)pyrimidin-4-amine
CID 72183117
4-Chloro-2-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 21519639
2-Chloro-4-((2,2,2-trifluoroethyl)amino)pyrimidine-5-carbonitrile
CID 22390672
4-Amino-2-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 12864086
Pyrimidine, 5-cyano-4-dimethylamino-2-methyl-
CID 23423589
2,4-Bis[2-cyanopropyl(methyl)amino]pyrimidine-5-carbonitrile
CID 126840341
5-(Trifluoromethyl)pyrimidine-2,4-diamine
CID 21695408
2-Chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile
CID 22390650
2-Chloro-4-(2-fluoroethylamino)pyrimidine-5-carbonitrile
CID 22390657

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile (CID 169118770) is 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile is N#CC1CN(c2nc(Cl)ncc2C(F)(F)F)C1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile?
The InChIKey is CWDNOIGQNXDXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N4/c10-8-15-2-6(9(11,12)13)7(16-8)17-3-5(1-14)4-17/h2,5H,3-4H2.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile?
1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile has a molecular weight of 262.62 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile is sourced from PubChem (CID 169118770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).