1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene

C10H7BrClF5 — CID 130236716

IUPAC1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene
SMILESCC(F)(F)c1cc(Cl)cc(C(Br)C(F)(F)F)c1
InChIInChI=1S/C10H7BrClF5/c1-9(13,14)6-2-5(3-7(12)4-6)8(11)10(15,16)17/h2-4,8H,1H3
InChIKeyBHVMVKOISNCUBT-UHFFFAOYSA-N
MW337.51 g/mol
LogP5.45
Rot. Bonds2

About 1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene

1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene (PubChem CID 130236716) has the molecular formula C10H7BrClF5 and a molecular weight of 337.51 g/mol. Its IUPAC name is 1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene.

Molecular Properties

Compound Name1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene
PubChem CID130236716
Molecular FormulaC10H7BrClF5
Molecular Weight337.51 g/mol
Exact Mass335.93
IUPAC Name1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene
SMILESCC(F)(F)c1cc(Cl)cc(C(Br)C(F)(F)F)c1
InChIInChI=1S/C10H7BrClF5/c1-9(13,14)6-2-5(3-7(12)4-6)8(11)10(15,16)17/h2-4,8H,1H3
InChIKeyBHVMVKOISNCUBT-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.45
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

5-(1-bromo-2,2,2-trifluoroethyl)-1,3-dichloro-2-(difluoromethyl)benzene
CID 130236766
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512014
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171244734
1-[(2R)-butan-2-yl]-3-chloro-5-(trifluoromethyl)benzene
CID 118120315
3-(3,5-dichlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine
CID 132588757
2-(3-chloro-5-propan-2-ylphenyl)propan-2-amine
CID 84782173
4-[(Z)-3-[3-chloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130237188
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine
CID 131306985
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
CID 171271415
3-chloro-5-(1,1-difluoroethyl)pyridine
CID 118107873
N-[1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N-methylpropan-2-amine
CID 123426290
1-tert-butyl-3,5-dichlorobenzene
CID 23557572

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene?
The IUPAC name of 1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene (CID 130236716) is 1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene.
What is the SMILES notation for 1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene?
The canonical SMILES for 1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene is CC(F)(F)c1cc(Cl)cc(C(Br)C(F)(F)F)c1.
What is the InChIKey of 1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene?
The InChIKey is BHVMVKOISNCUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF5/c1-9(13,14)6-2-5(3-7(12)4-6)8(11)10(15,16)17/h2-4,8H,1H3.
What are the key properties of 1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene?
1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene has a molecular weight of 337.51 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2,2,2-trifluoroethyl)-3-chloro-5-(1,1-difluoroethyl)benzene is sourced from PubChem (CID 130236716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).