ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile

C12H15F3N2 — CID 177335328

IUPACethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCC.CC(C)c1cnc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2.C2H6/c1-6(2)7-3-8(10(11,12)13)9(4-14)15-5-7;1-2/h3,5-6H,1-2H3;1-2H3
InChIKeyXZHVALIFOSFOHE-UHFFFAOYSA-N
MW244.26 g/mol
LogP4.12
Rot. Bonds1

About ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile

ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 177335328) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Nameethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID177335328
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Nameethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCC.CC(C)c1cnc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2.C2H6/c1-6(2)7-3-8(10(11,12)13)9(4-14)15-5-7;1-2/h3,5-6H,1-2H3;1-2H3
InChIKeyXZHVALIFOSFOHE-UHFFFAOYSA-N
XLogP4.12
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;3-fluoro-5-propan-2-ylpyridine-2-carbonitrile
CID 145084095
[6-cyano-5-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 75485847
5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride
CID 170163720
5-propan-2-yl-2-pyrrolidin-1-yl-3-(trifluoromethyl)pyridine
CID 170687973
5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 134628594
2,5-di(propan-2-yl)-1,3-bis(trifluoromethyl)benzene
CID 88933481
5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 25020034
2-(oxolan-3-yloxy)-5-propan-2-yl-3-(trifluoromethyl)pyridine
CID 167302803
3-(difluoromethyl)-4-fluoro-5-(trifluoromethyl)pyridine-2-carbonitrile
CID 134674727
methyl N'-[5-propan-2-yl-3-(trifluoromethyl)-2-pyridinyl]carbamimidothioate
CID 175891773
1-(2-chloro-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772508
3-chloro-5-(1-sulfanylethyl)pyridine-2-carbonitrile
CID 143518449

Frequently Asked Questions

What is the IUPAC name of ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 177335328) is ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile is CC.CC(C)c1cnc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is XZHVALIFOSFOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2.C2H6/c1-6(2)7-3-8(10(11,12)13)9(4-14)15-5-7;1-2/h3,5-6H,1-2H3;1-2H3.
What are the key properties of ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile?
ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 244.26 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 177335328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).