1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene

C14H9BrClF3 — CID 81461470

IUPAC1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene
SMILESFc1ccc(CC(Br)c2cccc(F)c2Cl)cc1F
InChIInChI=1S/C14H9BrClF3/c15-10(9-2-1-3-12(18)14(9)16)6-8-4-5-11(17)13(19)7-8/h1-5,7,10H,6H2
InChIKeyKYCUAPGSFFFLMY-UHFFFAOYSA-N
MW349.58 g/mol
LogP5.44
Rot. Bonds3

About 1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene

1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene (PubChem CID 81461470) has the molecular formula C14H9BrClF3 and a molecular weight of 349.58 g/mol. Its IUPAC name is 1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene
PubChem CID81461470
Molecular FormulaC14H9BrClF3
Molecular Weight349.58 g/mol
Exact Mass347.95
IUPAC Name1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene
SMILESFc1ccc(CC(Br)c2cccc(F)c2Cl)cc1F
InChIInChI=1S/C14H9BrClF3/c15-10(9-2-1-3-12(18)14(9)16)6-8-4-5-11(17)13(19)7-8/h1-5,7,10H,6H2
InChIKeyKYCUAPGSFFFLMY-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.58
LogP ≤ 55.44
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-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461930
1-[1-bromo-2-(4-fluorophenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461235
3-[2-bromo-2-(2-chloro-3-fluorophenyl)ethyl]thiophene
CID 81462005
1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461161
4-[2-bromo-2-(2-fluorophenyl)ethyl]-1,2-dichlorobenzene
CID 55225048
2-[1-bromo-2-(3-bromophenyl)ethyl]-4-chloro-1-fluorobenzene
CID 63531253
1-(2-chloro-3-fluorophenyl)-2-(4-chloro-3-fluorophenyl)ethanol
CID 107894454
1-[1-bromo-2-(3-bromophenyl)ethyl]-2-chloro-4,5-difluorobenzene
CID 107477529
1-(2-chloro-3-fluorophenyl)-3-(3,4-difluorophenyl)propan-2-amine
CID 105032555
2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-fluorobenzene
CID 63543856
1-(3-chloro-2-fluorophenyl)-2-(3,4-difluorophenyl)ethanol
CID 81263221
1-bromo-4-[1-bromo-2-(3-chlorophenyl)ethyl]-2-chloro-5-fluorobenzene
CID 105400119

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene?
The IUPAC name of 1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene (CID 81461470) is 1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene?
The canonical SMILES for 1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene is Fc1ccc(CC(Br)c2cccc(F)c2Cl)cc1F.
What is the InChIKey of 1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene?
The InChIKey is KYCUAPGSFFFLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF3/c15-10(9-2-1-3-12(18)14(9)16)6-8-4-5-11(17)13(19)7-8/h1-5,7,10H,6H2.
What are the key properties of 1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene?
1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene has a molecular weight of 349.58 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(3,4-difluorophenyl)ethyl]-2-chloro-3-fluorobenzene is sourced from PubChem (CID 81461470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).