4,4-difluoroazepine;hydrate

C6H7F2NO — CID 175741792

IUPAC4,4-difluoroazepine;hydrate
SMILESFC1(F)C=CC=NC=C1.O
InChIInChI=1S/C6H5F2N.H2O/c7-6(8)2-1-4-9-5-3-6;/h1-5H;1H2
InChIKeyYLSCVDPVXZBGQN-UHFFFAOYSA-N
MW147.12 g/mol
LogP0.95
Rot. Bonds

About 4,4-difluoroazepine;hydrate

4,4-difluoroazepine;hydrate (PubChem CID 175741792) has the molecular formula C6H7F2NO and a molecular weight of 147.12 g/mol. Its IUPAC name is 4,4-difluoroazepine;hydrate.

Molecular Properties

Compound Name4,4-difluoroazepine;hydrate
PubChem CID175741792
Molecular FormulaC6H7F2NO
Molecular Weight147.12 g/mol
Exact Mass147.05
IUPAC Name4,4-difluoroazepine;hydrate
SMILESFC1(F)C=CC=NC=C1.O
InChIInChI=1S/C6H5F2N.H2O/c7-6(8)2-1-4-9-5-3-6;/h1-5H;1H2
InChIKeyYLSCVDPVXZBGQN-UHFFFAOYSA-N
XLogP0.95
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.12
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoroazepine;hydrate?
The IUPAC name of 4,4-difluoroazepine;hydrate (CID 175741792) is 4,4-difluoroazepine;hydrate.
What is the SMILES notation for 4,4-difluoroazepine;hydrate?
The canonical SMILES for 4,4-difluoroazepine;hydrate is FC1(F)C=CC=NC=C1.O.
What is the InChIKey of 4,4-difluoroazepine;hydrate?
The InChIKey is YLSCVDPVXZBGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2N.H2O/c7-6(8)2-1-4-9-5-3-6;/h1-5H;1H2.
What are the key properties of 4,4-difluoroazepine;hydrate?
4,4-difluoroazepine;hydrate has a molecular weight of 147.12 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoroazepine;hydrate is sourced from PubChem (CID 175741792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).