2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene

C15H12ClF3O — CID 81284969

IUPAC2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene
SMILESCOc1cc(C(Cl)Cc2c(F)cccc2F)ccc1F
InChIInChI=1S/C15H12ClF3O/c1-20-15-7-9(5-6-14(15)19)11(16)8-10-12(17)3-2-4-13(10)18/h2-7,11H,8H2,1H3
InChIKeyNMOVLBBWRSZCIP-UHFFFAOYSA-N
MW300.71 g/mol
LogP4.64
Rot. Bonds4

About 2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene

2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene (PubChem CID 81284969) has the molecular formula C15H12ClF3O and a molecular weight of 300.71 g/mol. Its IUPAC name is 2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene
PubChem CID81284969
Molecular FormulaC15H12ClF3O
Molecular Weight300.71 g/mol
Exact Mass300.05
IUPAC Name2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene
SMILESCOc1cc(C(Cl)Cc2c(F)cccc2F)ccc1F
InChIInChI=1S/C15H12ClF3O/c1-20-15-7-9(5-6-14(15)19)11(16)8-10-12(17)3-2-4-13(10)18/h2-7,11H,8H2,1H3
InChIKeyNMOVLBBWRSZCIP-UHFFFAOYSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 54.64
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-[1-chloro-2-(3-methylphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284301
1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63429035
4-[1-chloro-2-(4-methylphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284003
2-bromo-4-[1-chloro-2-(2,6-difluorophenyl)ethyl]-1-methylbenzene
CID 81487710
2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-5-methylpyridine
CID 81285132
2-(3-chlorophenyl)-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 81284039
2-(2,6-dimethylphenyl)-1-(4-fluoro-3-methoxyphenyl)ethanol
CID 115828418
4-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-fluoro-2-methylbenzene
CID 63543003
1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene
CID 81289253
2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanol
CID 164892453
1-chloro-2-[2-chloro-2-(2-fluoro-6-methoxyphenyl)ethyl]-3-fluorobenzene
CID 65433307
4-[1-chloro-2-(3-chlorophenyl)ethyl]-1,2-dimethoxybenzene
CID 63428713

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene?
The IUPAC name of 2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene (CID 81284969) is 2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene is COc1cc(C(Cl)Cc2c(F)cccc2F)ccc1F.
What is the InChIKey of 2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene?
The InChIKey is NMOVLBBWRSZCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3O/c1-20-15-7-9(5-6-14(15)19)11(16)8-10-12(17)3-2-4-13(10)18/h2-7,11H,8H2,1H3.
What are the key properties of 2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene?
2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene has a molecular weight of 300.71 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene is sourced from PubChem (CID 81284969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).