1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene

C13H13BrF2 — CID 121281160

IUPAC1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene
SMILESFC1(F)CCC(=Cc2cccc(Br)c2)CC1
InChIInChI=1S/C13H13BrF2/c14-12-3-1-2-11(9-12)8-10-4-6-13(15,16)7-5-10/h1-3,8-9H,4-7H2
InChIKeyBBIFLXKBQMQCOV-UHFFFAOYSA-N
MW287.15 g/mol
LogP5.04
Rot. Bonds1

About 1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene

1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene (PubChem CID 121281160) has the molecular formula C13H13BrF2 and a molecular weight of 287.15 g/mol. Its IUPAC name is 1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene
PubChem CID121281160
Molecular FormulaC13H13BrF2
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene
SMILESFC1(F)CCC(=Cc2cccc(Br)c2)CC1
InChIInChI=1S/C13H13BrF2/c14-12-3-1-2-11(9-12)8-10-4-6-13(15,16)7-5-10/h1-3,8-9H,4-7H2
InChIKeyBBIFLXKBQMQCOV-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.15
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene?
The IUPAC name of 1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene (CID 121281160) is 1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene.
What is the SMILES notation for 1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene?
The canonical SMILES for 1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene is FC1(F)CCC(=Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene?
The InChIKey is BBIFLXKBQMQCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2/c14-12-3-1-2-11(9-12)8-10-4-6-13(15,16)7-5-10/h1-3,8-9H,4-7H2.
What are the key properties of 1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene?
1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene has a molecular weight of 287.15 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene is sourced from PubChem (CID 121281160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).