1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene

C11H9ClF6 — CID 135742827

IUPAC1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene
SMILESCCc1ccc(CCl)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11H9ClF6/c1-2-6-3-4-7(5-12)9(11(16,17)18)8(6)10(13,14)15/h3-4H,2,5H2,1H3
InChIKeyVGPLBDJATZEFQF-UHFFFAOYSA-N
MW290.63 g/mol
LogP5.03
Rot. Bonds2

About 1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene

1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene (PubChem CID 135742827) has the molecular formula C11H9ClF6 and a molecular weight of 290.63 g/mol. Its IUPAC name is 1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene
PubChem CID135742827
Molecular FormulaC11H9ClF6
Molecular Weight290.63 g/mol
Exact Mass290.03
IUPAC Name1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene
SMILESCCc1ccc(CCl)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11H9ClF6/c1-2-6-3-4-7(5-12)9(11(16,17)18)8(6)10(13,14)15/h3-4H,2,5H2,1H3
InChIKeyVGPLBDJATZEFQF-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

[4-ethyl-2,3-bis(trifluoromethyl)phenyl]methanol
CID 134638791
1,3-diethyl-2-(trifluoromethyl)benzene
CID 91552460
1-chloro-3-ethyl-2-(trifluoromethyl)benzene
CID 71072896
1-ethyl-2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene
CID 135743105
4-ethyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119023089
4-ethyl-2,3-bis(trifluoromethyl)benzenesulfonamide
CID 118848904
1-(chloromethyl)-4-nitro-2,3-bis(trifluoromethyl)benzene
CID 118809830
1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene
CID 134617827
1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene
CID 70578657
4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride
CID 68821424
1-ethyl-2,4-difluoro-3-(trifluoromethyl)benzene
CID 19702594
4-ethyl-2-fluoro-3-(trifluoromethyl)benzaldehyde
CID 166657109

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene (CID 135742827) is 1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene is CCc1ccc(CCl)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene?
The InChIKey is VGPLBDJATZEFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF6/c1-2-6-3-4-7(5-12)9(11(16,17)18)8(6)10(13,14)15/h3-4H,2,5H2,1H3.
What are the key properties of 1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene?
1-(chloromethyl)-4-ethyl-2,3-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)-4-ethyl-2,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 135742827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).