1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene

C11H9ClF6 — CID 135742809

IUPAC1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene
SMILESCCc1c(CCl)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H9ClF6/c1-2-8-6(5-12)3-7(10(13,14)15)4-9(8)11(16,17)18/h3-4H,2,5H2,1H3
InChIKeyOVGLJMWFKLFDCF-UHFFFAOYSA-N
MW290.63 g/mol
LogP5.03
Rot. Bonds2

About 1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene

1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene (PubChem CID 135742809) has the molecular formula C11H9ClF6 and a molecular weight of 290.63 g/mol. Its IUPAC name is 1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene
PubChem CID135742809
Molecular FormulaC11H9ClF6
Molecular Weight290.63 g/mol
Exact Mass290.03
IUPAC Name1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene
SMILESCCc1c(CCl)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H9ClF6/c1-2-8-6(5-12)3-7(10(13,14)15)4-9(8)11(16,17)18/h3-4H,2,5H2,1H3
InChIKeyOVGLJMWFKLFDCF-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.63
LogP ≤ 55.03
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-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene
CID 134623535
2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid
CID 71651332
1,5-bis(chloromethyl)-2,3,4-triethylbenzene
CID 142773067
2-ethyl-4,6-bis(trifluoromethyl)benzenesulfonamide
CID 118998718
3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol
CID 134639229
2-[2,6-diethyl-4-(trifluoromethyl)phenyl]acetic acid
CID 66707586
1-ethyl-3,5-bis(trifluoromethyl)benzene;methanamine
CID 142869600
[4-ethyl-3,5-bis(trifluoromethyl)phenyl]methanamine
CID 135742788
2-fluoro-1,3,5-tris(trifluoromethyl)benzene
CID 12503713
2-(chloromethyl)-4-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134627746
N-methyl-1-[2,4,6-tris(trifluoromethyl)phenyl]propan-1-amine
CID 139965873
2-(hydroxymethyl)-4,6-bis(trifluoromethyl)phenol
CID 134638836

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene (CID 135742809) is 1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene is CCc1c(CCl)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene?
The InChIKey is OVGLJMWFKLFDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF6/c1-2-8-6(5-12)3-7(10(13,14)15)4-9(8)11(16,17)18/h3-4H,2,5H2,1H3.
What are the key properties of 1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene?
1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene has a molecular weight of 290.63 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 135742809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).