1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene

C16H13Br2F3 — CID 79446871

IUPAC1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene
SMILESFc1ccccc1C(CBr)(CBr)Cc1cccc(F)c1F
InChIInChI=1S/C16H13Br2F3/c17-9-16(10-18,12-5-1-2-6-13(12)19)8-11-4-3-7-14(20)15(11)21/h1-7H,8-10H2
InChIKeyHAJUDIQMJLGYDK-UHFFFAOYSA-N
MW422.08 g/mol
LogP5.37
Rot. Bonds5

About 1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene

1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene (PubChem CID 79446871) has the molecular formula C16H13Br2F3 and a molecular weight of 422.08 g/mol. Its IUPAC name is 1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene
PubChem CID79446871
Molecular FormulaC16H13Br2F3
Molecular Weight422.08 g/mol
Exact Mass419.93
IUPAC Name1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene
SMILESFc1ccccc1C(CBr)(CBr)Cc1cccc(F)c1F
InChIInChI=1S/C16H13Br2F3/c17-9-16(10-18,12-5-1-2-6-13(12)19)8-11-4-3-7-14(20)15(11)21/h1-7H,8-10H2
InChIKeyHAJUDIQMJLGYDK-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.08
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene
CID 79455962
1-(2,3-difluorophenyl)-2-(2-fluorophenyl)butan-2-ol
CID 115996284
1-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]-2-chlorobenzene
CID 79456158
4-bromo-1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2-fluorobenzene
CID 79444090
2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene
CID 79446654
1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene
CID 79456082
1-(2,2-dimethylbutyl)-2,3-difluorobenzene
CID 135277265
1-(2,3-difluorophenyl)-2-(2-methoxyphenyl)propan-2-ol
CID 65144915
1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,3-dichlorobenzene
CID 107310923
1-(3-bromopropyl)-2,3-difluorobenzene
CID 53433974
(2,3-difluorophenyl)methanamine
CID 2736941
1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene
CID 79444033

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene?
The IUPAC name of 1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene (CID 79446871) is 1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene is Fc1ccccc1C(CBr)(CBr)Cc1cccc(F)c1F.
What is the InChIKey of 1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene?
The InChIKey is HAJUDIQMJLGYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2F3/c17-9-16(10-18,12-5-1-2-6-13(12)19)8-11-4-3-7-14(20)15(11)21/h1-7H,8-10H2.
What are the key properties of 1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene?
1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene has a molecular weight of 422.08 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene is sourced from PubChem (CID 79446871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).