1-bromo-3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-5-fluorobenzene

C15H10BrClF4 — CID 63542506

IUPAC1-bromo-3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-5-fluorobenzene
SMILESFc1cc(Br)cc(C(Cl)Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C15H10BrClF4/c16-12-6-10(7-13(18)8-12)14(17)5-9-1-3-11(4-2-9)15(19,20)21/h1-4,6-8,14H,5H2
InChIKeyQYGGYAPWKCVENI-UHFFFAOYSA-N
MW381.59 g/mol
LogP6.13
Rot. Bonds3

About 1-bromo-3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-5-fluorobenzene

1-bromo-3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-5-fluorobenzene (PubChem CID 63542506) has the molecular formula C15H10BrClF4 and a molecular weight of 381.59 g/mol. Its IUPAC name is 1-bromo-3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-5-fluorobenzene
PubChem CID63542506
Molecular FormulaC15H10BrClF4
Molecular Weight381.59 g/mol
Exact Mass379.96
IUPAC Name1-bromo-3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-5-fluorobenzene
SMILESFc1cc(Br)cc(C(Cl)Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C15H10BrClF4/c16-12-6-10(7-13(18)8-12)14(17)5-9-1-3-11(4-2-9)15(19,20)21/h1-4,6-8,14H,5H2
InChIKeyQYGGYAPWKCVENI-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.59
LogP ≤ 56.13
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-dibromo-5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 107981106
4-bromo-2-chloro-1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 63543034
1-[2-chloro-2-(4-ethylphenyl)ethyl]-4-(trifluoromethyl)benzene
CID 63431717
1-(3-chloro-5-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 114454050
2-bromo-5-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene
CID 63435106
1-[2-chloro-2-(2-fluorophenyl)ethyl]-4-(trifluoromethyl)benzene
CID 63543380
2-bromo-5-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-methylthiophene
CID 79996948
4-[2-(3-bromo-5-chlorophenyl)-2-chloroethyl]pyridine
CID 107958110
1-(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 62114714
1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene
CID 81480727
2-bromo-1-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluorobenzene
CID 63531747
1,4-dibromo-2-[1-chloro-2-(4-fluorophenyl)ethyl]benzene
CID 63429264

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-5-fluorobenzene?
The IUPAC name of 1-bromo-3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-5-fluorobenzene (CID 63542506) is 1-bromo-3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-5-fluorobenzene is Fc1cc(Br)cc(C(Cl)Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-bromo-3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-5-fluorobenzene?
The InChIKey is QYGGYAPWKCVENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClF4/c16-12-6-10(7-13(18)8-12)14(17)5-9-1-3-11(4-2-9)15(19,20)21/h1-4,6-8,14H,5H2.
What are the key properties of 1-bromo-3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-5-fluorobenzene?
1-bromo-3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-5-fluorobenzene has a molecular weight of 381.59 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-5-fluorobenzene is sourced from PubChem (CID 63542506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).