1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene

C15H12ClF3O — CID 170552809

IUPAC1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene
SMILESCc1ccc(CCl)c(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C15H12ClF3O/c1-10-2-3-12(9-16)14(8-10)11-4-6-13(7-5-11)20-15(17,18)19/h2-8H,9H2,1H3
InChIKeyVHYKINIBWSRERE-UHFFFAOYSA-N
MW300.71 g/mol
LogP5.30
Rot. Bonds3

About 1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene

1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 170552809) has the molecular formula C15H12ClF3O and a molecular weight of 300.71 g/mol. Its IUPAC name is 1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID170552809
Molecular FormulaC15H12ClF3O
Molecular Weight300.71 g/mol
Exact Mass300.05
IUPAC Name1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene
SMILESCc1ccc(CCl)c(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C15H12ClF3O/c1-10-2-3-12(9-16)14(8-10)11-4-6-13(7-5-11)20-15(17,18)19/h2-8H,9H2,1H3
InChIKeyVHYKINIBWSRERE-UHFFFAOYSA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.71
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene
CID 170552811
2-(chloromethyl)-1-ethyl-4-(trifluoromethoxy)benzene
CID 170998693
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134626487
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
2-(4-methylphenyl)-5-(trifluoromethoxy)aniline
CID 146015319
1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene
CID 134620016
[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]methanol
CID 118846484
2-[4-methyl-2-[3-(trifluoromethoxy)phenyl]phenyl]ethanamine
CID 164888223
2-[4-methyl-2-[3-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 172650218
2,4-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]phenoxy]benzene
CID 67122277
2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane
CID 178006479

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene (CID 170552809) is 1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene is Cc1ccc(CCl)c(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is VHYKINIBWSRERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3O/c1-10-2-3-12(9-16)14(8-10)11-4-6-13(7-5-11)20-15(17,18)19/h2-8H,9H2,1H3.
What are the key properties of 1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene?
1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 300.71 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 170552809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).