1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene

C16H15ClF2O — CID 63431932

IUPAC1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene
SMILESCCc1ccc(C(Cl)c2cccc(OC(F)F)c2)cc1
InChIInChI=1S/C16H15ClF2O/c1-2-11-6-8-12(9-7-11)15(17)13-4-3-5-14(10-13)20-16(18)19/h3-10,15-16H,2H2,1H3
InChIKeyIEOGVVLOEOMHGZ-UHFFFAOYSA-N
MW296.74 g/mol
LogP5.18
Rot. Bonds5

About 1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene

1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene (PubChem CID 63431932) has the molecular formula C16H15ClF2O and a molecular weight of 296.74 g/mol. Its IUPAC name is 1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene.

Molecular Properties

Compound Name1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene
PubChem CID63431932
Molecular FormulaC16H15ClF2O
Molecular Weight296.74 g/mol
Exact Mass296.08
IUPAC Name1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene
SMILESCCc1ccc(C(Cl)c2cccc(OC(F)F)c2)cc1
InChIInChI=1S/C16H15ClF2O/c1-2-11-6-8-12(9-7-11)15(17)13-4-3-5-14(10-13)20-16(18)19/h3-10,15-16H,2H2,1H3
InChIKeyIEOGVVLOEOMHGZ-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.74
LogP ≤ 55.18
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

1-[3-(difluoromethoxy)phenyl]-1-(3-ethylphenyl)-N-methylmethanamine
CID 105018727
1-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 115787675
2-[chloro-[3-(difluoromethoxy)phenyl]methyl]-1,4-difluorobenzene
CID 61084726
1,4-dichloro-2-[chloro-[3-(difluoromethoxy)phenyl]methyl]benzene
CID 63436864
1-(difluoromethoxy)-4-ethylbenzene;ethane
CID 170568946
1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63428597
1-[3-(difluoromethoxy)phenyl]-N-methylpropan-1-amine
CID 114979665
1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085396
2-(4-chlorophenyl)-1-[3-(difluoromethoxy)phenyl]-N-methylethanamine
CID 61065024
2,5-dichloro-3-[chloro-[3-(difluoromethoxy)phenyl]methyl]thiophene
CID 63436738
2-(4-bromophenyl)-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 61079788
1-[4-(difluoromethoxy)phenyl]-1-(4-ethylphenyl)-N-methylmethanamine
CID 43484649

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene?
The IUPAC name of 1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene (CID 63431932) is 1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene.
What is the SMILES notation for 1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene?
The canonical SMILES for 1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene is CCc1ccc(C(Cl)c2cccc(OC(F)F)c2)cc1.
What is the InChIKey of 1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene?
The InChIKey is IEOGVVLOEOMHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2O/c1-2-11-6-8-12(9-7-11)15(17)13-4-3-5-14(10-13)20-16(18)19/h3-10,15-16H,2H2,1H3.
What are the key properties of 1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene?
1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene has a molecular weight of 296.74 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-[3-(difluoromethoxy)phenyl]methyl]-4-ethylbenzene is sourced from PubChem (CID 63431932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).