4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepane

C11H13F3N2O — CID 97221835

IUPAC4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepane
SMILESFC(F)(F)c1ccnc(N2CCCOCC2)c1
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)9-2-3-15-10(8-9)16-4-1-6-17-7-5-16/h2-3,8H,1,4-7H2
InChIKeyANPVZRBVQQVQAN-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.33
Rot. Bonds1

About 4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepane

4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepane (PubChem CID 97221835) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepane
PubChem CID97221835
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepane
SMILESFC(F)(F)c1ccnc(N2CCCOCC2)c1
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)9-2-3-15-10(8-9)16-4-1-6-17-7-5-16/h2-3,8H,1,4-7H2
InChIKeyANPVZRBVQQVQAN-UHFFFAOYSA-N
XLogP2.33
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepane?
The IUPAC name of 4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepane (CID 97221835) is 4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepane.
What is the SMILES notation for 4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepane?
The canonical SMILES for 4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepane is FC(F)(F)c1ccnc(N2CCCOCC2)c1.
What is the InChIKey of 4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepane?
The InChIKey is ANPVZRBVQQVQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c12-11(13,14)9-2-3-15-10(8-9)16-4-1-6-17-7-5-16/h2-3,8H,1,4-7H2.
What are the key properties of 4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepane?
4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepane has a molecular weight of 246.23 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepane is sourced from PubChem (CID 97221835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).