1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene

C15H10BrClF4 — CID 81047970

IUPAC1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene
SMILESCc1cc(C(Br)c2ccc(C(F)(F)F)cc2)c(Cl)cc1F
InChIInChI=1S/C15H10BrClF4/c1-8-6-11(12(17)7-13(8)18)14(16)9-2-4-10(5-3-9)15(19,20)21/h2-7,14H,1H3
InChIKeyTZMYZKUGPGFIIU-UHFFFAOYSA-N
MW381.59 g/mol
LogP6.29
Rot. Bonds2

About 1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene

1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene (PubChem CID 81047970) has the molecular formula C15H10BrClF4 and a molecular weight of 381.59 g/mol. Its IUPAC name is 1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene
PubChem CID81047970
Molecular FormulaC15H10BrClF4
Molecular Weight381.59 g/mol
Exact Mass379.96
IUPAC Name1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene
SMILESCc1cc(C(Br)c2ccc(C(F)(F)F)cc2)c(Cl)cc1F
InChIInChI=1S/C15H10BrClF4/c1-8-6-11(12(17)7-13(8)18)14(16)9-2-4-10(5-3-9)15(19,20)21/h2-7,14H,1H3
InChIKeyTZMYZKUGPGFIIU-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.59
LogP ≤ 56.29
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-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050900
1-[bromo-(4-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 114028124
1-[bromo-(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050980
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477569
2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;1-fluoro-2-methyl-4-propan-2-ylbenzene
CID 144880341
1-[bromo-(3-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 107099330
4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene
CID 81050515
1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050590
1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene
CID 63440141
3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene
CID 63445127
1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477582
1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477662

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene?
The IUPAC name of 1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene (CID 81047970) is 1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene.
What is the SMILES notation for 1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene?
The canonical SMILES for 1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene is Cc1cc(C(Br)c2ccc(C(F)(F)F)cc2)c(Cl)cc1F.
What is the InChIKey of 1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene?
The InChIKey is TZMYZKUGPGFIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClF4/c1-8-6-11(12(17)7-13(8)18)14(16)9-2-4-10(5-3-9)15(19,20)21/h2-7,14H,1H3.
What are the key properties of 1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene?
1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene has a molecular weight of 381.59 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene is sourced from PubChem (CID 81047970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).