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

C17H16FNO — CID 19031350

IUPAC2-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine
SMILESCC1(C)C=C(c2ccccn2)c2cc(F)ccc2OC1
InChIInChI=1S/C17H16FNO/c1-17(2)10-14(15-5-3-4-8-19-15)13-9-12(18)6-7-16(13)20-11-17/h3-10H,11H2,1-2H3
InChIKeyAJJZJTQVLWAGEG-UHFFFAOYSA-N
MW269.32 g/mol
LogP4.07
Rot. Bonds1

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

2-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine (PubChem CID 19031350) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine.

Molecular Properties

Compound Name2-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine
PubChem CID19031350
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name2-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine
SMILESCC1(C)C=C(c2ccccn2)c2cc(F)ccc2OC1
InChIInChI=1S/C17H16FNO/c1-17(2)10-14(15-5-3-4-8-19-15)13-9-12(18)6-7-16(13)20-11-17/h3-10H,11H2,1-2H3
InChIKeyAJJZJTQVLWAGEG-UHFFFAOYSA-N
XLogP4.07
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,3-dimethyl-7-methylsulfonyl-2H-1-benzoxepin-5-yl)pyridine
CID 19031442
5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
CID 72824849
2-[2-(dimethoxymethyl)-2-methyl-6-nitrochromen-4-yl]pyridine
CID 18987755
2-(4-fluoro-2-propan-2-ylphenyl)pyridine
CID 143485897
N-(5-fluoro-2-pyridin-2-ylphenyl)pyridin-2-amine
CID 177414245
2-(2,4-difluorophenyl)pyridine;trichloroiridium
CID 174879451
6-fluorospiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 82277921
8-chloro-7-fluoro-3,3-dimethyl-5-pyridin-2-yl-2,4-dihydro-1-benzoxepin-5-ol
CID 19976137
(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-pyridin-2-ylphenyl)methanone
CID 71476571
2-(6-methylsulfanyl-1,3-benzodioxol-5-yl)pyridine
CID 135001402
N-[(4-fluoro-2-pyridin-2-ylphenyl)methyl]propan-1-amine
CID 114060229
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine
CID 71446578

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine?
The IUPAC name of 2-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine (CID 19031350) is 2-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine.
What is the SMILES notation for 2-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine?
The canonical SMILES for 2-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine is CC1(C)C=C(c2ccccn2)c2cc(F)ccc2OC1.
What is the InChIKey of 2-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine?
The InChIKey is AJJZJTQVLWAGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c1-17(2)10-14(15-5-3-4-8-19-15)13-9-12(18)6-7-16(13)20-11-17/h3-10H,11H2,1-2H3.
What are the key properties of 2-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine?
2-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine has a molecular weight of 269.32 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)pyridine is sourced from PubChem (CID 19031350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).