2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine

C17H15ClFNO — CID 19976133

IUPAC2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine
SMILESCC1(C)C=C(c2ccccn2)c2cc(F)c(Cl)cc2OC1
InChIInChI=1S/C17H15ClFNO/c1-17(2)9-12(15-5-3-4-6-20-15)11-7-14(19)13(18)8-16(11)21-10-17/h3-9H,10H2,1-2H3
InChIKeyRFJUSSJLTWWOLC-UHFFFAOYSA-N
MW303.76 g/mol
LogP4.72
Rot. Bonds1

About 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine

2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine (PubChem CID 19976133) has the molecular formula C17H15ClFNO and a molecular weight of 303.76 g/mol. Its IUPAC name is 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine.

Molecular Properties

Compound Name2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine
PubChem CID19976133
Molecular FormulaC17H15ClFNO
Molecular Weight303.76 g/mol
Exact Mass303.08
IUPAC Name2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine
SMILESCC1(C)C=C(c2ccccn2)c2cc(F)c(Cl)cc2OC1
InChIInChI=1S/C17H15ClFNO/c1-17(2)9-12(15-5-3-4-6-20-15)11-7-14(19)13(18)8-16(11)21-10-17/h3-9H,10H2,1-2H3
InChIKeyRFJUSSJLTWWOLC-UHFFFAOYSA-N
XLogP4.72
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine?
The IUPAC name of 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine (CID 19976133) is 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine.
What is the SMILES notation for 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine?
The canonical SMILES for 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine is CC1(C)C=C(c2ccccn2)c2cc(F)c(Cl)cc2OC1.
What is the InChIKey of 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine?
The InChIKey is RFJUSSJLTWWOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO/c1-17(2)9-12(15-5-3-4-6-20-15)11-7-14(19)13(18)8-16(11)21-10-17/h3-9H,10H2,1-2H3.
What are the key properties of 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine?
2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine has a molecular weight of 303.76 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine is sourced from PubChem (CID 19976133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).