4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile

C8H6F3N3 — CID 97290557

IUPAC4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H](c1ncncc1C#N)C(F)(F)F
InChIInChI=1S/C8H6F3N3/c1-5(8(9,10)11)7-6(2-12)3-13-4-14-7/h3-5H,1H3/t5-/m0/s1
InChIKeyCEMXVTAYHFCOBU-YFKPBYRVSA-N
MW201.15 g/mol
LogP2.01
Rot. Bonds1

About 4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile

4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile (PubChem CID 97290557) has the molecular formula C8H6F3N3 and a molecular weight of 201.15 g/mol. Its IUPAC name is 4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile
PubChem CID97290557
Molecular FormulaC8H6F3N3
Molecular Weight201.15 g/mol
Exact Mass201.05
IUPAC Name4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H](c1ncncc1C#N)C(F)(F)F
InChIInChI=1S/C8H6F3N3/c1-5(8(9,10)11)7-6(2-12)3-13-4-14-7/h3-5H,1H3/t5-/m0/s1
InChIKeyCEMXVTAYHFCOBU-YFKPBYRVSA-N
XLogP2.01
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-propan-2-yl-5-(trifluoromethyl)pyrimidine
CID 118053651
chloromethane;4-chloropyrimidine-5-carbonitrile;ethane
CID 160597687
1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
CID 83381936
acetylene;4-aminopyrimidine-5-carbonitrile
CID 142135145
5-methyl-4-(1,2,2,2-tetrafluoroethyl)pyrimidine
CID 23236379
4-(1-fluoroethyl)pyridine-3-carbonitrile
CID 91089599
4-(2-methylsulfanylpropylamino)pyrimidine-5-carbonitrile
CID 130541106
5-methyl-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 130091836
2-propan-2-ylpyridine-3,5-dicarbonitrile
CID 10261540
4-(1-chloroethyl)-5-fluoropyrimidine
CID 119085863
5-amino-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carbonitrile
CID 66276281
5-(1-chloro-2-methylpropyl)-4-(trifluoromethyl)pyrimidine
CID 22648742

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile (CID 97290557) is 4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile is C[C@@H](c1ncncc1C#N)C(F)(F)F.
What is the InChIKey of 4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile?
The InChIKey is CEMXVTAYHFCOBU-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H6F3N3/c1-5(8(9,10)11)7-6(2-12)3-13-4-14-7/h3-5H,1H3/t5-/m0/s1.
What are the key properties of 4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile?
4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile has a molecular weight of 201.15 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 97290557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).