4-(chloromethyl)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene

C15H9ClF6 — CID 134617600

IUPAC4-(chloromethyl)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
SMILESFC(F)(F)c1cccc(-c2cc(CCl)ccc2C(F)(F)F)c1
InChIInChI=1S/C15H9ClF6/c16-8-9-4-5-13(15(20,21)22)12(6-9)10-2-1-3-11(7-10)14(17,18)19/h1-7H,8H2
InChIKeyWIVCOKUDKQTNGM-UHFFFAOYSA-N
MW338.68 g/mol
LogP6.13
Rot. Bonds2

About 4-(chloromethyl)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene

4-(chloromethyl)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene (PubChem CID 134617600) has the molecular formula C15H9ClF6 and a molecular weight of 338.68 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name4-(chloromethyl)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
PubChem CID134617600
Molecular FormulaC15H9ClF6
Molecular Weight338.68 g/mol
Exact Mass338.03
IUPAC Name4-(chloromethyl)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
SMILESFC(F)(F)c1cccc(-c2cc(CCl)ccc2C(F)(F)F)c1
InChIInChI=1S/C15H9ClF6/c16-8-9-4-5-13(15(20,21)22)12(6-9)10-2-1-3-11(7-10)14(17,18)19/h1-7H,8H2
InChIKeyWIVCOKUDKQTNGM-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.68
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

4-(difluoromethoxy)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 119025174
4-(chloromethyl)-1-fluoro-2-[2-(trifluoromethyl)phenyl]benzene
CID 94297138
CID 156710734
CID 156710734
1,2,4-trichloro-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]benzene
CID 134628722
4-(chloromethyl)-2-[2-(trifluoromethoxy)phenyl]-1-(trifluoromethyl)benzene
CID 134629903
1,3-bis(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 57112029
2-chloro-4-(chloromethyl)-1-[4-(trifluoromethyl)phenyl]benzene
CID 134619724
2-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 171369386
1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene
CID 134617400
2-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]phenyl]ethanamine
CID 134617058
2-chloro-1-(chloromethyl)-4-[3-(trifluoromethyl)phenyl]benzene
CID 134626202
N-[[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]ethanamine
CID 105408643

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 4-(chloromethyl)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene (CID 134617600) is 4-(chloromethyl)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 4-(chloromethyl)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 4-(chloromethyl)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene is FC(F)(F)c1cccc(-c2cc(CCl)ccc2C(F)(F)F)c1.
What is the InChIKey of 4-(chloromethyl)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene?
The InChIKey is WIVCOKUDKQTNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF6/c16-8-9-4-5-13(15(20,21)22)12(6-9)10-2-1-3-11(7-10)14(17,18)19/h1-7H,8H2.
What are the key properties of 4-(chloromethyl)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene?
4-(chloromethyl)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene has a molecular weight of 338.68 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 4-(chloromethyl)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 134617600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).