2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene

C16H13Br2ClF2 — CID 79446654

IUPAC2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene
SMILESFc1ccc(F)c(CC(CBr)(CBr)c2ccccc2Cl)c1
InChIInChI=1S/C16H13Br2ClF2/c17-9-16(10-18,13-3-1-2-4-14(13)19)8-11-7-12(20)5-6-15(11)21/h1-7H,8-10H2
InChIKeyJKPGEQVYXNENIH-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.89
Rot. Bonds5

About 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene

2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene (PubChem CID 79446654) has the molecular formula C16H13Br2ClF2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene
PubChem CID79446654
Molecular FormulaC16H13Br2ClF2
Molecular Weight438.54 g/mol
Exact Mass435.90
IUPAC Name2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene
SMILESFc1ccc(F)c(CC(CBr)(CBr)c2ccccc2Cl)c1
InChIInChI=1S/C16H13Br2ClF2/c17-9-16(10-18,13-3-1-2-4-14(13)19)8-11-7-12(20)5-6-15(11)21/h1-7H,8-10H2
InChIKeyJKPGEQVYXNENIH-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.89
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

2-Chloro-4'-fluoro-1,1'-biphenyl
CID 13270629
Ethane, 1,1-bis(4-chlorophenyl)-2,2-dibromo-
CID 101326
1-(Bromomethyl)-2-chloro-4-phenylbenzene
CID 21938332
4'-(Bromomethyl)-2-chloro-1,1'-biphenyl
CID 22246832
1-[Bromo-(4-chlorophenyl)methyl]-4-fluorobenzene
CID 21730333
1-[(Z)-4-bromo-1-(4-chlorophenyl)but-1-enyl]-4-fluorobenzene
CID 134933644
3-(2-Chlorophenyl)-1,2,4,5-tetrafluorobenzene
CID 134962274
2-[2-[4-(Bromomethyl)phenyl]ethenyl]-1-chloro-3-fluorobenzene
CID 2781297
2-[4-(Bromomethyl)styryl]-1-chloro-3-fluorobenzene
CID 5709412
1-Chloro-2-(2-fluorophenyl)benzene
CID 14065418
1-(3-Bromo-2-(4-fluorophenyl)prop-1-en-1-yl)-2-chlorobenzene
CID 14497612
1-[(E)-3-bromo-1-(2-chlorophenyl)prop-1-en-2-yl]-4-fluorobenzene
CID 14497613

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene?
The IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene (CID 79446654) is 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene is Fc1ccc(F)c(CC(CBr)(CBr)c2ccccc2Cl)c1.
What is the InChIKey of 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene?
The InChIKey is JKPGEQVYXNENIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClF2/c17-9-16(10-18,13-3-1-2-4-14(13)19)8-11-7-12(20)5-6-15(11)21/h1-7H,8-10H2.
What are the key properties of 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene?
2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene has a molecular weight of 438.54 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-1,4-difluorobenzene is sourced from PubChem (CID 79446654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).