7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile

C13H12FNO — CID 11528624

IUPAC7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile
SMILESCC1(C)C=C(C#N)c2cc(F)ccc2OC1
InChIInChI=1S/C13H12FNO/c1-13(2)6-9(7-15)11-5-10(14)3-4-12(11)16-8-13/h3-6H,8H2,1-2H3
InChIKeyHAUOMPBBMYFGNL-UHFFFAOYSA-N
MW217.24 g/mol
LogP3.15
Rot. Bonds

About 7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile

7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile (PubChem CID 11528624) has the molecular formula C13H12FNO and a molecular weight of 217.24 g/mol. Its IUPAC name is 7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile
PubChem CID11528624
Molecular FormulaC13H12FNO
Molecular Weight217.24 g/mol
Exact Mass217.09
IUPAC Name7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile
SMILESCC1(C)C=C(C#N)c2cc(F)ccc2OC1
InChIInChI=1S/C13H12FNO/c1-13(2)6-9(7-15)11-5-10(14)3-4-12(11)16-8-13/h3-6H,8H2,1-2H3
InChIKeyHAUOMPBBMYFGNL-UHFFFAOYSA-N
XLogP3.15
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile?
The IUPAC name of 7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile (CID 11528624) is 7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile is CC1(C)C=C(C#N)c2cc(F)ccc2OC1.
What is the InChIKey of 7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile?
The InChIKey is HAUOMPBBMYFGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO/c1-13(2)6-9(7-15)11-5-10(14)3-4-12(11)16-8-13/h3-6H,8H2,1-2H3.
What are the key properties of 7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile?
7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile has a molecular weight of 217.24 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 11528624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).