5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine

C11H12F2O — CID 165409714

IUPAC5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine
SMILESCC1OCCC(F)(F)c2ccccc21
InChIInChI=1S/C11H12F2O/c1-8-9-4-2-3-5-10(9)11(12,13)6-7-14-8/h2-5,8H,6-7H2,1H3
InChIKeyMOIUXJKFUMJXRJ-UHFFFAOYSA-N
MW198.21 g/mol
LogP3.26
Rot. Bonds

About 5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine

5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine (PubChem CID 165409714) has the molecular formula C11H12F2O and a molecular weight of 198.21 g/mol. Its IUPAC name is 5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine.

Molecular Properties

Compound Name5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine
PubChem CID165409714
Molecular FormulaC11H12F2O
Molecular Weight198.21 g/mol
Exact Mass198.09
IUPAC Name5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine
SMILESCC1OCCC(F)(F)c2ccccc21
InChIInChI=1S/C11H12F2O/c1-8-9-4-2-3-5-10(9)11(12,13)6-7-14-8/h2-5,8H,6-7H2,1H3
InChIKeyMOIUXJKFUMJXRJ-UHFFFAOYSA-N
XLogP3.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 134208098
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CID 175402558
(1S,3S)-3-tert-butyl-1-methyl-3-phenyl-1H-2-benzofuran
CID 155289572
(2R,7S)-18,18,23-trifluoro-2-methyl-8,16-dioxa-3,5,6-triazatricyclo[17.3.1.04,7]tricosa-1(23),19,21-triene
CID 169254396
ethane;spiro[3,3a,4,9b-tetrahydro-2H-benzo[g][1]benzofuran-5,3'-azetidine]
CID 91042784
(3aS,8bR)-4-ethyl-8b-fluoro-2,3a-dihydro-1H-furo[2,3-b]indole
CID 146293190
(4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate
CID 153324506
3,3-difluoro-4-methyl-2,4-dihydrochromene
CID 156843702
(3,3-difluoro-1,2-dihydroinden-1-yl)methanamine
CID 83853608
2-tert-butyl-9,9-difluorotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 134297905
1,1'-dimethylspiro[1H-isochromene-4,4'-piperidine]-3-one
CID 14976651
3,3-difluoro-1,2-dihydroindene-1-carboxylic acid
CID 83853596

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine?
The IUPAC name of 5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine (CID 165409714) is 5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine.
What is the SMILES notation for 5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine?
The canonical SMILES for 5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine is CC1OCCC(F)(F)c2ccccc21.
What is the InChIKey of 5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine?
The InChIKey is MOIUXJKFUMJXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O/c1-8-9-4-2-3-5-10(9)11(12,13)6-7-14-8/h2-5,8H,6-7H2,1H3.
What are the key properties of 5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine?
5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine has a molecular weight of 198.21 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine is sourced from PubChem (CID 165409714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).