5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene

C9H4BrCl2F5 — CID 130236766

IUPAC5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene
SMILESFC(F)c1c(Cl)cc(C(Br)C(F)(F)F)cc1Cl
InChIInChI=1S/C9H4BrCl2F5/c10-7(9(15,16)17)3-1-4(11)6(8(13)14)5(12)2-3/h1-2,7-8H
InChIKeyQXJRRLREHKVOBZ-UHFFFAOYSA-N
MW357.93 g/mol
LogP5.93
Rot. Bonds2

About 5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene

5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene (PubChem CID 130236766) has the molecular formula C9H4BrCl2F5 and a molecular weight of 357.93 g/mol. Its IUPAC name is 5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene.

Molecular Properties

Compound Name5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene
PubChem CID130236766
Molecular FormulaC9H4BrCl2F5
Molecular Weight357.93 g/mol
Exact Mass355.88
IUPAC Name5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene
SMILESFC(F)c1c(Cl)cc(C(Br)C(F)(F)F)cc1Cl
InChIInChI=1S/C9H4BrCl2F5/c10-7(9(15,16)17)3-1-4(11)6(8(13)14)5(12)2-3/h1-2,7-8H
InChIKeyQXJRRLREHKVOBZ-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.93
LogP ≤ 55.93
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-dichloro-2-(difluoromethyl)-5-(trifluoromethyl)benzene
CID 171009487
1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene
CID 130236716
1,3-dichloro-2-(difluoromethyl)-5-(2,2,2-trifluoroethyl)benzene
CID 130277244
1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene
CID 130132223
1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene
CID 94794891
5-chloro-2-(difluoromethyl)-1,3-bis(trifluoromethyl)benzene
CID 119001959
3-(1-bromo-2,2,2-trifluoroethyl)-2,5-dichlorothiophene
CID 61097775
4,6-dichloro-3-(difluoromethyl)-2-(trifluoromethyl)pyridine
CID 118846674
4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene
CID 124512118
2,6-dibromo-4-chloro-3-(difluoromethyl)pyridine
CID 118834001
(1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol
CID 135348437
4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene
CID 115483023

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene?
The IUPAC name of 5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene (CID 130236766) is 5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene.
What is the SMILES notation for 5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene?
The canonical SMILES for 5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene is FC(F)c1c(Cl)cc(C(Br)C(F)(F)F)cc1Cl.
What is the InChIKey of 5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene?
The InChIKey is QXJRRLREHKVOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrCl2F5/c10-7(9(15,16)17)3-1-4(11)6(8(13)14)5(12)2-3/h1-2,7-8H.
What are the key properties of 5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene?
5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene has a molecular weight of 357.93 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene is sourced from PubChem (CID 130236766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).