2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile

C12H11F5N4 — CID 66916765

IUPAC2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile
SMILESN#CC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C12H11F5N4/c13-11(14)1-3-21(4-2-11)9(5-18)8-6-19-10(20-7-8)12(15,16)17/h6-7,9H,1-4H2
InChIKeyBSXQHPQJNMMXSG-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.79
Rot. Bonds2

About 2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile

2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile (PubChem CID 66916765) has the molecular formula C12H11F5N4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile
PubChem CID66916765
Molecular FormulaC12H11F5N4
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile
SMILESN#CC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C12H11F5N4/c13-11(14)1-3-21(4-2-11)9(5-18)8-6-19-10(20-7-8)12(15,16)17/h6-7,9H,1-4H2
InChIKeyBSXQHPQJNMMXSG-UHFFFAOYSA-N
XLogP2.79
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4,4-Difluoropiperidin-1-yl)-2-methyl-5-propylpyrimidine
CID 50982072
2-(Piperidin-1-yl)pyrimidine-5-carbonitrile
CID 37134553
5-ethyl-N,2-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]pyrimidin-4-amine
CID 95147589
2-[[2-(Trifluoromethyl)pyrimidin-5-yl]methyl]propanedinitrile
CID 23080924
2-(2-Aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile
CID 58227867
beta-(4,4-Difluoro-1-piperidinyl)-2-(trifluoromethyl)-5-pyrimidineethanamine
CID 58227873
2-[2-(Cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile
CID 58227881
(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
CID 58227927
2-(4,4-Difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)ethanamine
CID 58227928
I(2)-(4-Fluoro-1-piperidinyl)-2-(trifluoromethyl)-5-pyrimidineethanamine
CID 58227980
2-(4,4-Difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)acetonitrile
CID 58227999
2-(4,4-Difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)ethanamine
CID 58228007

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile (CID 66916765) is 2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile is N#CC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile?
The InChIKey is BSXQHPQJNMMXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N4/c13-11(14)1-3-21(4-2-11)9(5-18)8-6-19-10(20-7-8)12(15,16)17/h6-7,9H,1-4H2.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile?
2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile has a molecular weight of 306.24 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetonitrile is sourced from PubChem (CID 66916765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).