1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

C11H13ClF3N3 — CID 735734

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESFC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1
InChIInChI=1S/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2
InChIKeyPKKLERQDFWUWNM-UHFFFAOYSA-N
MW279.69 g/mol
LogP2.55
Rot. Bonds1

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (PubChem CID 735734) has the molecular formula C11H13ClF3N3 and a molecular weight of 279.69 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
PubChem CID735734
Molecular FormulaC11H13ClF3N3
Molecular Weight279.69 g/mol
Exact Mass279.08
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESFC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1
InChIInChI=1S/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2
InChIKeyPKKLERQDFWUWNM-UHFFFAOYSA-N
XLogP2.55
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (CID 735734) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The InChIKey is PKKLERQDFWUWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane has a molecular weight of 279.69 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 735734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).