bicyclo[2.2.0]hexa-1,3,5-triene;1,1-difluoroethanamine

C8H9F2N — CID 174442410

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;1,1-difluoroethanamine
SMILESCC(N)(F)F.c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H5F2N/c1-2-6-4-3-5(1)6;1-2(3,4)5/h1-4H;5H2,1H3
InChIKeyZXOBFZQQDVQKRQ-UHFFFAOYSA-N
MW157.16 g/mol
LogP2.22
Rot. Bonds

About bicyclo[2.2.0]hexa-1,3,5-triene;1,1-difluoroethanamine

bicyclo[2.2.0]hexa-1,3,5-triene;1,1-difluoroethanamine (PubChem CID 174442410) has the molecular formula C8H9F2N and a molecular weight of 157.16 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;1,1-difluoroethanamine.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;1,1-difluoroethanamine
PubChem CID174442410
Molecular FormulaC8H9F2N
Molecular Weight157.16 g/mol
Exact Mass157.07
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;1,1-difluoroethanamine
SMILESCC(N)(F)F.c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H5F2N/c1-2-6-4-3-5(1)6;1-2(3,4)5/h1-4H;5H2,1H3
InChIKeyZXOBFZQQDVQKRQ-UHFFFAOYSA-N
XLogP2.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.16
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1,1-difluoroethanamine?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1,1-difluoroethanamine (CID 174442410) is bicyclo[2.2.0]hexa-1,3,5-triene;1,1-difluoroethanamine.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;1,1-difluoroethanamine?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;1,1-difluoroethanamine is CC(N)(F)F.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;1,1-difluoroethanamine?
The InChIKey is ZXOBFZQQDVQKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C2H5F2N/c1-2-6-4-3-5(1)6;1-2(3,4)5/h1-4H;5H2,1H3.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;1,1-difluoroethanamine?
bicyclo[2.2.0]hexa-1,3,5-triene;1,1-difluoroethanamine has a molecular weight of 157.16 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;1,1-difluoroethanamine is sourced from PubChem (CID 174442410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).