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

C15H10Cl2F4 — CID 81047770

IUPAC1-chloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-4-methylbenzene
SMILESCc1cc(C(Cl)c2ccccc2C(F)(F)F)c(Cl)cc1F
InChIInChI=1S/C15H10Cl2F4/c1-8-6-10(12(16)7-13(8)18)14(17)9-4-2-3-5-11(9)15(19,20)21/h2-7,14H,1H3
InChIKeyALEDCBIHEZGATR-UHFFFAOYSA-N
MW337.14 g/mol
LogP6.13
Rot. Bonds2

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

1-chloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-4-methylbenzene (PubChem CID 81047770) has the molecular formula C15H10Cl2F4 and a molecular weight of 337.14 g/mol. Its IUPAC name is 1-chloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-chloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-4-methylbenzene
PubChem CID81047770
Molecular FormulaC15H10Cl2F4
Molecular Weight337.14 g/mol
Exact Mass336.01
IUPAC Name1-chloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-4-methylbenzene
SMILESCc1cc(C(Cl)c2ccccc2C(F)(F)F)c(Cl)cc1F
InChIInChI=1S/C15H10Cl2F4/c1-8-6-10(12(16)7-13(8)18)14(17)9-4-2-3-5-11(9)15(19,20)21/h2-7,14H,1H3
InChIKeyALEDCBIHEZGATR-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.14
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-chloro-2-[chloro-(2,3-dimethylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050426
2,4-dichloro-1-[chloro-[2-(trifluoromethyl)phenyl]methyl]benzene
CID 63443981
1,4-dichloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]benzene
CID 63436291
1-chloro-2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050811
(2-chloro-4-fluoro-5-methylphenyl)-(2-fluorophenyl)methanol
CID 81045704
1-chloro-2-(1-chloro-2,2-difluoropropyl)-5-fluoro-4-methylbenzene
CID 130758085
1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050182
(4-fluoro-3-methylphenyl)-[2-(trifluoromethyl)phenyl]methanol
CID 62801811
1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81051365
1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81116914
1-chloro-2-[chloro-(3,5-dichlorophenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050504
1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81051129

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-4-methylbenzene?
The IUPAC name of 1-chloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-4-methylbenzene (CID 81047770) is 1-chloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-4-methylbenzene.
What is the SMILES notation for 1-chloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-4-methylbenzene?
The canonical SMILES for 1-chloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-4-methylbenzene is Cc1cc(C(Cl)c2ccccc2C(F)(F)F)c(Cl)cc1F.
What is the InChIKey of 1-chloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-4-methylbenzene?
The InChIKey is ALEDCBIHEZGATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F4/c1-8-6-10(12(16)7-13(8)18)14(17)9-4-2-3-5-11(9)15(19,20)21/h2-7,14H,1H3.
What are the key properties of 1-chloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-4-methylbenzene?
1-chloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-4-methylbenzene has a molecular weight of 337.14 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-4-methylbenzene is sourced from PubChem (CID 81047770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).