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

C11H9BrF6 — CID 135742793

IUPAC1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene
SMILESCCc1c(C(F)(F)F)ccc(CBr)c1C(F)(F)F
InChIInChI=1S/C11H9BrF6/c1-2-7-8(10(13,14)15)4-3-6(5-12)9(7)11(16,17)18/h3-4H,2,5H2,1H3
InChIKeyJVOFRDLXAZAZND-UHFFFAOYSA-N
MW335.09 g/mol
LogP5.18
Rot. Bonds2

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

1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene (PubChem CID 135742793) has the molecular formula C11H9BrF6 and a molecular weight of 335.09 g/mol. Its IUPAC name is 1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene
PubChem CID135742793
Molecular FormulaC11H9BrF6
Molecular Weight335.09 g/mol
Exact Mass333.98
IUPAC Name1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene
SMILESCCc1c(C(F)(F)F)ccc(CBr)c1C(F)(F)F
InChIInChI=1S/C11H9BrF6/c1-2-7-8(10(13,14)15)4-3-6(5-12)9(7)11(16,17)18/h3-4H,2,5H2,1H3
InChIKeyJVOFRDLXAZAZND-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.09
LogP ≤ 55.18
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

methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate
CID 134614131
1-(difluoromethoxy)-3-ethyl-2,4-bis(trifluoromethyl)benzene
CID 135742735
1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene
CID 135742791
3-chloro-1,2-diethyl-4-(trifluoromethyl)benzene
CID 176694271
2,3-diethyl-4-(trifluoromethyl)phenol
CID 150673700
3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 171007707
2-(bromomethyl)-3-fluoro-1,4-bis(trifluoromethyl)benzene
CID 134623922
1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene
CID 135742843
azane;2,3-diethyl-4-(trifluoromethyl)pyridine
CID 174607382
1,2-dichloro-3-ethyl-4-(trifluoromethyl)benzene
CID 122548871
6-ethyl-2,3-bis(trifluoromethyl)benzonitrile
CID 135742790
6-ethyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119018149

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene (CID 135742793) is 1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene is CCc1c(C(F)(F)F)ccc(CBr)c1C(F)(F)F.
What is the InChIKey of 1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene?
The InChIKey is JVOFRDLXAZAZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF6/c1-2-7-8(10(13,14)15)4-3-6(5-12)9(7)11(16,17)18/h3-4H,2,5H2,1H3.
What are the key properties of 1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene?
1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene has a molecular weight of 335.09 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene is sourced from PubChem (CID 135742793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).