1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene

C15H10ClF5 — CID 79725024

IUPAC1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Cl)c2cccc(C(F)(F)F)c2)c(F)cc1F
InChIInChI=1S/C15H10ClF5/c1-8-5-11(13(18)7-12(8)17)14(16)9-3-2-4-10(6-9)15(19,20)21/h2-7,14H,1H3
InChIKeyHUEALRNOSZKLJW-UHFFFAOYSA-N
MW320.69 g/mol
LogP5.62
Rot. Bonds2

About 1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene

1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene (PubChem CID 79725024) has the molecular formula C15H10ClF5 and a molecular weight of 320.69 g/mol. Its IUPAC name is 1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene
PubChem CID79725024
Molecular FormulaC15H10ClF5
Molecular Weight320.69 g/mol
Exact Mass320.04
IUPAC Name1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Cl)c2cccc(C(F)(F)F)c2)c(F)cc1F
InChIInChI=1S/C15H10ClF5/c1-8-5-11(13(18)7-12(8)17)14(16)9-3-2-4-10(6-9)15(19,20)21/h2-7,14H,1H3
InChIKeyHUEALRNOSZKLJW-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.69
LogP ≤ 55.62
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-(3-chlorophenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79731389
1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene
CID 115484622
2,4-dichloro-1-[chloro-[3-(trifluoromethyl)phenyl]methyl]benzene
CID 63443935
1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene
CID 81476007
1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 114023654
(2-fluoro-5-methylphenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 62791138
1-(2-fluoro-5-methylphenyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
CID 62792020
3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene
CID 102835623
4-[chloro-(2-fluorophenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747229
(4-fluoro-3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methanamine
CID 65299620
1-(4-chloropentan-2-yl)-3-(trifluoromethyl)benzene
CID 64718796
(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 60799413

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene?
The IUPAC name of 1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene (CID 79725024) is 1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene.
What is the SMILES notation for 1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene?
The canonical SMILES for 1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene is Cc1cc(C(Cl)c2cccc(C(F)(F)F)c2)c(F)cc1F.
What is the InChIKey of 1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene?
The InChIKey is HUEALRNOSZKLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF5/c1-8-5-11(13(18)7-12(8)17)14(16)9-3-2-4-10(6-9)15(19,20)21/h2-7,14H,1H3.
What are the key properties of 1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene?
1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene has a molecular weight of 320.69 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene is sourced from PubChem (CID 79725024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).