2-(3-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile

C14H8ClF6N3 — CID 3807989

IUPAC2-(3-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2cccc(Cl)c2)N1
InChIInChI=1S/C14H8ClF6N3/c1-7-10(6-22)12(13(16,17)18,14(19,20)21)24-11(23-7)8-3-2-4-9(15)5-8/h2-5H,1H3,(H,23,24)
InChIKeyAKEOXBGZZJZDCS-UHFFFAOYSA-N
MW367.68 g/mol
LogP4.35
Rot. Bonds1

About 2-(3-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile

2-(3-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 3807989) has the molecular formula C14H8ClF6N3 and a molecular weight of 367.68 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
PubChem CID3807989
Molecular FormulaC14H8ClF6N3
Molecular Weight367.68 g/mol
Exact Mass367.03
IUPAC Name2-(3-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2cccc(Cl)c2)N1
InChIInChI=1S/C14H8ClF6N3/c1-7-10(6-22)12(13(16,17)18,14(19,20)21)24-11(23-7)8-3-2-4-9(15)5-8/h2-5H,1H3,(H,23,24)
InChIKeyAKEOXBGZZJZDCS-UHFFFAOYSA-N
XLogP4.35
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.68
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(3-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (CID 3807989) is 2-(3-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(3-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile is CC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2cccc(Cl)c2)N1.
What is the InChIKey of 2-(3-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is AKEOXBGZZJZDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF6N3/c1-7-10(6-22)12(13(16,17)18,14(19,20)21)24-11(23-7)8-3-2-4-9(15)5-8/h2-5H,1H3,(H,23,24).
What are the key properties of 2-(3-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
2-(3-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 367.68 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-6-methyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 3807989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).