1-[(3-bromophenyl)-chloromethyl]-2,4-difluorobenzene

C13H8BrClF2 — CID 63433564

IUPAC1-[(3-bromophenyl)-chloromethyl]-2,4-difluorobenzene
SMILESFc1ccc(C(Cl)c2cccc(Br)c2)c(F)c1
InChIInChI=1S/C13H8BrClF2/c14-9-3-1-2-8(6-9)13(15)11-5-4-10(16)7-12(11)17/h1-7,13H
InChIKeyVXTNTWIWGBOOAP-UHFFFAOYSA-N
MW317.56 g/mol
LogP5.06
Rot. Bonds2

About 1-[(3-bromophenyl)-chloromethyl]-2,4-difluorobenzene

1-[(3-bromophenyl)-chloromethyl]-2,4-difluorobenzene (PubChem CID 63433564) has the molecular formula C13H8BrClF2 and a molecular weight of 317.56 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-chloromethyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[(3-bromophenyl)-chloromethyl]-2,4-difluorobenzene
PubChem CID63433564
Molecular FormulaC13H8BrClF2
Molecular Weight317.56 g/mol
Exact Mass315.95
IUPAC Name1-[(3-bromophenyl)-chloromethyl]-2,4-difluorobenzene
SMILESFc1ccc(C(Cl)c2cccc(Br)c2)c(F)c1
InChIInChI=1S/C13H8BrClF2/c14-9-3-1-2-8(6-9)13(15)11-5-4-10(16)7-12(11)17/h1-7,13H
InChIKeyVXTNTWIWGBOOAP-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.56
LogP ≤ 55.06
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-[chloro-(2,4-difluorophenyl)methyl]-2,4-difluorobenzene
CID 61086405
1-bromo-3-[chloro-(2,4-difluorophenyl)methyl]-2-fluorobenzene
CID 107955921
1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2,4-difluorobenzene
CID 63433476
2-bromo-4-[(3-bromophenyl)-chloromethyl]-1-fluorobenzene
CID 79747210
3-amino-1-(3-bromophenyl)-2-(2,4-difluorophenyl)propan-1-ol
CID 65189194
1-bromo-2-[chloro-(2,4-difluorophenyl)methyl]-4-fluorobenzene
CID 63433650
1-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63434008
4-bromo-1-[chloro-(4-chlorophenyl)methyl]-2-fluorobenzene
CID 55199444
1-[chloro-(2,4-difluorophenyl)methyl]-2,3,4-trifluorobenzene
CID 79756723
2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1-(2,4-difluorophenyl)ethanol
CID 81382557
(3-bromophenyl)-(2-chloro-5-fluorophenyl)methanol
CID 105393805
1-bromo-3-[chloro-(2,5-difluorophenyl)methyl]-5-fluorobenzene
CID 63430531

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-chloromethyl]-2,4-difluorobenzene?
The IUPAC name of 1-[(3-bromophenyl)-chloromethyl]-2,4-difluorobenzene (CID 63433564) is 1-[(3-bromophenyl)-chloromethyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[(3-bromophenyl)-chloromethyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[(3-bromophenyl)-chloromethyl]-2,4-difluorobenzene is Fc1ccc(C(Cl)c2cccc(Br)c2)c(F)c1.
What is the InChIKey of 1-[(3-bromophenyl)-chloromethyl]-2,4-difluorobenzene?
The InChIKey is VXTNTWIWGBOOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF2/c14-9-3-1-2-8(6-9)13(15)11-5-4-10(16)7-12(11)17/h1-7,13H.
What are the key properties of 1-[(3-bromophenyl)-chloromethyl]-2,4-difluorobenzene?
1-[(3-bromophenyl)-chloromethyl]-2,4-difluorobenzene has a molecular weight of 317.56 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-chloromethyl]-2,4-difluorobenzene is sourced from PubChem (CID 63433564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).