1-bromo-4-[difluoro-(4-phenylcyclohex-3-en-1-yl)methyl]benzene

C19H17BrF2 — CID 162399994

IUPAC1-bromo-4-[difluoro-(4-phenylcyclohex-3-en-1-yl)methyl]benzene
SMILESFC(F)(c1ccc(Br)cc1)C1CC=C(c2ccccc2)CC1
InChIInChI=1S/C19H17BrF2/c20-18-12-10-17(11-13-18)19(21,22)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-6,10-13,16H,7-9H2
InChIKeyMNHUDDGZWGHVIU-UHFFFAOYSA-N
MW363.25 g/mol
LogP6.42
Rot. Bonds3

About 1-bromo-4-[difluoro-(4-phenylcyclohex-3-en-1-yl)methyl]benzene

1-bromo-4-[difluoro-(4-phenylcyclohex-3-en-1-yl)methyl]benzene (PubChem CID 162399994) has the molecular formula C19H17BrF2 and a molecular weight of 363.25 g/mol. Its IUPAC name is 1-bromo-4-[difluoro-(4-phenylcyclohex-3-en-1-yl)methyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[difluoro-(4-phenylcyclohex-3-en-1-yl)methyl]benzene
PubChem CID162399994
Molecular FormulaC19H17BrF2
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name1-bromo-4-[difluoro-(4-phenylcyclohex-3-en-1-yl)methyl]benzene
SMILESFC(F)(c1ccc(Br)cc1)C1CC=C(c2ccccc2)CC1
InChIInChI=1S/C19H17BrF2/c20-18-12-10-17(11-13-18)19(21,22)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-6,10-13,16H,7-9H2
InChIKeyMNHUDDGZWGHVIU-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.25
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[difluoro-(4-phenylcyclohex-3-en-1-yl)methyl]benzene?
The IUPAC name of 1-bromo-4-[difluoro-(4-phenylcyclohex-3-en-1-yl)methyl]benzene (CID 162399994) is 1-bromo-4-[difluoro-(4-phenylcyclohex-3-en-1-yl)methyl]benzene.
What is the SMILES notation for 1-bromo-4-[difluoro-(4-phenylcyclohex-3-en-1-yl)methyl]benzene?
The canonical SMILES for 1-bromo-4-[difluoro-(4-phenylcyclohex-3-en-1-yl)methyl]benzene is FC(F)(c1ccc(Br)cc1)C1CC=C(c2ccccc2)CC1.
What is the InChIKey of 1-bromo-4-[difluoro-(4-phenylcyclohex-3-en-1-yl)methyl]benzene?
The InChIKey is MNHUDDGZWGHVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2/c20-18-12-10-17(11-13-18)19(21,22)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-6,10-13,16H,7-9H2.
What are the key properties of 1-bromo-4-[difluoro-(4-phenylcyclohex-3-en-1-yl)methyl]benzene?
1-bromo-4-[difluoro-(4-phenylcyclohex-3-en-1-yl)methyl]benzene has a molecular weight of 363.25 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[difluoro-(4-phenylcyclohex-3-en-1-yl)methyl]benzene is sourced from PubChem (CID 162399994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).