2-(dichloromethyl)-1-fluoro-3-(trifluoromethyl)benzene

C8H4Cl2F4 — CID 16743979

IUPAC2-(dichloromethyl)-1-fluoro-3-(trifluoromethyl)benzene
SMILESFc1cccc(C(F)(F)F)c1C(Cl)Cl
InChIInChI=1S/C8H4Cl2F4/c9-7(10)6-4(8(12,13)14)2-1-3-5(6)11/h1-3,7H
InChIKeyRFHOXKDDTNEUMK-UHFFFAOYSA-N
MW247.02 g/mol
LogP4.32
Rot. Bonds1

About 2-(dichloromethyl)-1-fluoro-3-(trifluoromethyl)benzene

2-(dichloromethyl)-1-fluoro-3-(trifluoromethyl)benzene (PubChem CID 16743979) has the molecular formula C8H4Cl2F4 and a molecular weight of 247.02 g/mol. Its IUPAC name is 2-(dichloromethyl)-1-fluoro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(dichloromethyl)-1-fluoro-3-(trifluoromethyl)benzene
PubChem CID16743979
Molecular FormulaC8H4Cl2F4
Molecular Weight247.02 g/mol
Exact Mass245.96
IUPAC Name2-(dichloromethyl)-1-fluoro-3-(trifluoromethyl)benzene
SMILESFc1cccc(C(F)(F)F)c1C(Cl)Cl
InChIInChI=1S/C8H4Cl2F4/c9-7(10)6-4(8(12,13)14)2-1-3-5(6)11/h1-3,7H
InChIKeyRFHOXKDDTNEUMK-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.02
LogP ≤ 54.32
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

(1S)-2,2-difluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine
CID 131585699
(1R)-2,2-difluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171242250
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171227307
2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanol
CID 77129940
(2R)-2-[2-fluoro-6-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 57032402
(2S,3S)-3-amino-1,1,1-trifluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propan-2-ol
CID 171269053
(1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine
CID 171227329
(2R)-2-[2-fluoro-6-(trifluoromethyl)phenyl]-2-hydroxyacetamide
CID 99645736
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227313
(2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66512908
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171227323
(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-ol
CID 171227356

Frequently Asked Questions

What is the IUPAC name of 2-(dichloromethyl)-1-fluoro-3-(trifluoromethyl)benzene?
The IUPAC name of 2-(dichloromethyl)-1-fluoro-3-(trifluoromethyl)benzene (CID 16743979) is 2-(dichloromethyl)-1-fluoro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(dichloromethyl)-1-fluoro-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-(dichloromethyl)-1-fluoro-3-(trifluoromethyl)benzene is Fc1cccc(C(F)(F)F)c1C(Cl)Cl.
What is the InChIKey of 2-(dichloromethyl)-1-fluoro-3-(trifluoromethyl)benzene?
The InChIKey is RFHOXKDDTNEUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2F4/c9-7(10)6-4(8(12,13)14)2-1-3-5(6)11/h1-3,7H.
What are the key properties of 2-(dichloromethyl)-1-fluoro-3-(trifluoromethyl)benzene?
2-(dichloromethyl)-1-fluoro-3-(trifluoromethyl)benzene has a molecular weight of 247.02 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethyl)-1-fluoro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 16743979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).