2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene

C9H8ClF3O — CID 103514435

IUPAC2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene
SMILESCOc1ccc(F)cc1C(Cl)C(F)F
InChIInChI=1S/C9H8ClF3O/c1-14-7-3-2-5(11)4-6(7)8(10)9(12)13/h2-4,8-9H,1H3
InChIKeyXSFQHTPIXIFPMS-UHFFFAOYSA-N
MW224.61 g/mol
LogP3.38
Rot. Bonds3

About 2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene

2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene (PubChem CID 103514435) has the molecular formula C9H8ClF3O and a molecular weight of 224.61 g/mol. Its IUPAC name is 2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene
PubChem CID103514435
Molecular FormulaC9H8ClF3O
Molecular Weight224.61 g/mol
Exact Mass224.02
IUPAC Name2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene
SMILESCOc1ccc(F)cc1C(Cl)C(F)F
InChIInChI=1S/C9H8ClF3O/c1-14-7-3-2-5(11)4-6(7)8(10)9(12)13/h2-4,8-9H,1H3
InChIKeyXSFQHTPIXIFPMS-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.61
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241
2-(1-chloro-2-methylpentyl)-4-fluoro-1-methoxybenzene
CID 63432919
2,2-dichloro-1-(5-fluoro-2-methoxyphenyl)ethanol
CID 164892130
2-(1-chloro-2,2,2-trifluoroethyl)-4-fluoro-1-methoxybenzene
CID 61086434
2-[chloro-(2,6-dimethoxyphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 61085421
(1R)-1-(5-fluoro-2-methoxyphenyl)ethanol
CID 26597266
amino-(5-fluoro-2-methoxyphenyl)methanethiol
CID 116939436
(1S,2R)-1-amino-1-(5-fluoro-2-methoxyphenyl)propan-2-ol
CID 96620692
(1S)-1-amino-1-(5-fluoro-2-methoxyphenyl)propan-2-ol
CID 131150420
2-[chloro-[4-(difluoromethoxy)phenyl]methyl]-4-fluoro-1-methoxybenzene
CID 61086035
2-[chloro-(2-fluoro-6-methoxyphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 65434058
1,3-dichloro-2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]benzene
CID 63433354

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene?
The IUPAC name of 2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene (CID 103514435) is 2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene.
What is the SMILES notation for 2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene?
The canonical SMILES for 2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene is COc1ccc(F)cc1C(Cl)C(F)F.
What is the InChIKey of 2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene?
The InChIKey is XSFQHTPIXIFPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O/c1-14-7-3-2-5(11)4-6(7)8(10)9(12)13/h2-4,8-9H,1H3.
What are the key properties of 2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene?
2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene has a molecular weight of 224.61 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2,2-difluoroethyl)-4-fluoro-1-methoxybenzene is sourced from PubChem (CID 103514435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).