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

C12H15ClF3N3 — CID 106767816

IUPAC1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepane
SMILESCC1CCCN(c2cc(Cl)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H15ClF3N3/c1-8-3-2-5-19(6-4-8)10-7-9(13)17-11(18-10)12(14,15)16/h7-8H,2-6H2,1H3
InChIKeyUPHAIQMXCRZCNK-UHFFFAOYSA-N
MW293.72 g/mol
LogP3.78
Rot. Bonds1

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

1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepane (PubChem CID 106767816) has the molecular formula C12H15ClF3N3 and a molecular weight of 293.72 g/mol. Its IUPAC name is 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepane.

Molecular Properties

Compound Name1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepane
PubChem CID106767816
Molecular FormulaC12H15ClF3N3
Molecular Weight293.72 g/mol
Exact Mass293.09
IUPAC Name1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepane
SMILESCC1CCCN(c2cc(Cl)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H15ClF3N3/c1-8-3-2-5-19(6-4-8)10-7-9(13)17-11(18-10)12(14,15)16/h7-8H,2-6H2,1H3
InChIKeyUPHAIQMXCRZCNK-UHFFFAOYSA-N
XLogP3.78
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepane?
The IUPAC name of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepane (CID 106767816) is 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepane.
What is the SMILES notation for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepane?
The canonical SMILES for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepane is CC1CCCN(c2cc(Cl)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepane?
The InChIKey is UPHAIQMXCRZCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3/c1-8-3-2-5-19(6-4-8)10-7-9(13)17-11(18-10)12(14,15)16/h7-8H,2-6H2,1H3.
What are the key properties of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepane?
1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylazepane has a molecular weight of 293.72 g/mol, XLogP of 3.78, 1 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-methylazepane is sourced from PubChem (CID 106767816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).