1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane

C14H19ClF3N3 — CID 106767887

IUPAC1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane
SMILESCC(C)C1CCCN(c2cc(Cl)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H19ClF3N3/c1-9(2)10-4-3-6-21(7-5-10)12-8-11(15)19-13(20-12)14(16,17)18/h8-10H,3-7H2,1-2H3
InChIKeyLOXSNVPTFKWNOF-UHFFFAOYSA-N
MW321.77 g/mol
LogP4.41
Rot. Bonds2

About 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane

1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane (PubChem CID 106767887) has the molecular formula C14H19ClF3N3 and a molecular weight of 321.77 g/mol. Its IUPAC name is 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane.

Molecular Properties

Compound Name1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane
PubChem CID106767887
Molecular FormulaC14H19ClF3N3
Molecular Weight321.77 g/mol
Exact Mass321.12
IUPAC Name1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane
SMILESCC(C)C1CCCN(c2cc(Cl)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H19ClF3N3/c1-9(2)10-4-3-6-21(7-5-10)12-8-11(15)19-13(20-12)14(16,17)18/h8-10H,3-7H2,1-2H3
InChIKeyLOXSNVPTFKWNOF-UHFFFAOYSA-N
XLogP4.41
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Chloro-6-(4-(trifluoromethyl)piperidin-1-yl)pyrimidine
CID 65532179
2-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5,5-difluoro-2-azaspiro[5.5]undecane
CID 176387343
2-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane
CID 176387436
2-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]-9,9-difluoro-2-azaspiro[5.5]undecane
CID 176387477
4-Chloro-6-(3,3-dimethylpiperidin-1-yl)-2-ethylpyrimidine;3,3-difluoro-1-methylpyrrolidine
CID 176675143
4-Chloro-6-(3-ethyl-3-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidine
CID 177059886
2-[6-Chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane
CID 177059910
4-Chloro-6-(3-(trifluoromethyl)piperidin-1-yl)pyrimidin-2-amine
CID 42943704
6-chloro-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 55079734
6-chloro-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 62480934
6-chloro-N,2-dimethyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 62481128
6-chloro-N-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 62483983

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane?
The IUPAC name of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane (CID 106767887) is 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane.
What is the SMILES notation for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane?
The canonical SMILES for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane is CC(C)C1CCCN(c2cc(Cl)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane?
The InChIKey is LOXSNVPTFKWNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3N3/c1-9(2)10-4-3-6-21(7-5-10)12-8-11(15)19-13(20-12)14(16,17)18/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane?
1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane has a molecular weight of 321.77 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-propan-2-ylazepane is sourced from PubChem (CID 106767887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).