2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene

C15H12ClF3O — CID 63427344

IUPAC2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Cl)Cc2cccc(F)c2)c(F)c1
InChIInChI=1S/C15H12ClF3O/c1-20-11-7-13(18)15(14(19)8-11)12(16)6-9-3-2-4-10(17)5-9/h2-5,7-8,12H,6H2,1H3
InChIKeyLTQFISMPMYSBGD-UHFFFAOYSA-N
MW300.71 g/mol
LogP4.64
Rot. Bonds4

About 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene

2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene (PubChem CID 63427344) has the molecular formula C15H12ClF3O and a molecular weight of 300.71 g/mol. Its IUPAC name is 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene
PubChem CID63427344
Molecular FormulaC15H12ClF3O
Molecular Weight300.71 g/mol
Exact Mass300.05
IUPAC Name2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Cl)Cc2cccc(F)c2)c(F)c1
InChIInChI=1S/C15H12ClF3O/c1-20-11-7-13(18)15(14(19)8-11)12(16)6-9-3-2-4-10(17)5-9/h2-5,7-8,12H,6H2,1H3
InChIKeyLTQFISMPMYSBGD-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

2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63427176
1-[1-chloro-2-(3-fluorophenyl)ethyl]-3-methoxybenzene
CID 63016090
2-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,3-difluorobenzene
CID 55149547
2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-4-methylbenzene
CID 82815468
1-(3,5-dimethoxyphenyl)-2-(3-fluorophenyl)ethanol
CID 63016216
1-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 61084057
4-chloro-2-[1-chloro-2-(3-fluorophenyl)ethyl]-1-methoxybenzene
CID 63542483
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435285
1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene
CID 66036179
2-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-difluorobenzene
CID 63542188
1-[1-chloro-2-(3-fluorophenyl)ethyl]-4-propan-2-yloxybenzene
CID 63432780
1-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 43561440

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
The IUPAC name of 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene (CID 63427344) is 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene.
What is the SMILES notation for 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
The canonical SMILES for 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene is COc1cc(F)c(C(Cl)Cc2cccc(F)c2)c(F)c1.
What is the InChIKey of 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
The InChIKey is LTQFISMPMYSBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3O/c1-20-11-7-13(18)15(14(19)8-11)12(16)6-9-3-2-4-10(17)5-9/h2-5,7-8,12H,6H2,1H3.
What are the key properties of 2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene?
2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene 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-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene is sourced from PubChem (CID 63427344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).