1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

C10H13F3N4 — CID 2782067

IUPAC1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
SMILESFC(F)(F)c1ccnc(N2CCCNCC2)n1
InChIInChI=1S/C10H13F3N4/c11-10(12,13)8-2-4-15-9(16-8)17-6-1-3-14-5-7-17/h2,4,14H,1,3,5-7H2
InChIKeyXVAZHAVSZFQOOQ-UHFFFAOYSA-N
MW246.24 g/mol
LogP1.30
Rot. Bonds1

About 1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane (PubChem CID 2782067) has the molecular formula C10H13F3N4 and a molecular weight of 246.24 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
PubChem CID2782067
Molecular FormulaC10H13F3N4
Molecular Weight246.24 g/mol
Exact Mass246.11
IUPAC Name1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
SMILESFC(F)(F)c1ccnc(N2CCCNCC2)n1
InChIInChI=1S/C10H13F3N4/c11-10(12,13)8-2-4-15-9(16-8)17-6-1-3-14-5-7-17/h2,4,14H,1,3,5-7H2
InChIKeyXVAZHAVSZFQOOQ-UHFFFAOYSA-N
XLogP1.30
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
The IUPAC name of 1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane (CID 2782067) is 1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane is FC(F)(F)c1ccnc(N2CCCNCC2)n1.
What is the InChIKey of 1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
The InChIKey is XVAZHAVSZFQOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4/c11-10(12,13)8-2-4-15-9(16-8)17-6-1-3-14-5-7-17/h2,4,14H,1,3,5-7H2.
What are the key properties of 1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane has a molecular weight of 246.24 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane is sourced from PubChem (CID 2782067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).