2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene

C16H16ClFO — CID 63429360

IUPAC2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene
SMILESCCOc1ccc(C(Cl)c2cc(F)ccc2C)cc1
InChIInChI=1S/C16H16ClFO/c1-3-19-14-8-5-12(6-9-14)16(17)15-10-13(18)7-4-11(15)2/h4-10,16H,3H2,1-2H3
InChIKeyVXQFJIMYVBRGMI-UHFFFAOYSA-N
MW278.75 g/mol
LogP4.86
Rot. Bonds4

About 2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene

2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene (PubChem CID 63429360) has the molecular formula C16H16ClFO and a molecular weight of 278.75 g/mol. Its IUPAC name is 2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene
PubChem CID63429360
Molecular FormulaC16H16ClFO
Molecular Weight278.75 g/mol
Exact Mass278.09
IUPAC Name2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene
SMILESCCOc1ccc(C(Cl)c2cc(F)ccc2C)cc1
InChIInChI=1S/C16H16ClFO/c1-3-19-14-8-5-12(6-9-14)16(17)15-10-13(18)7-4-11(15)2/h4-10,16H,3H2,1-2H3
InChIKeyVXQFJIMYVBRGMI-UHFFFAOYSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.75
LogP ≤ 54.86
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-[chloro-(3,4-difluorophenyl)methyl]-4-fluoro-1-methylbenzene
CID 63431490
2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene
CID 63444048
5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63429318
2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880050
1-[chloro-(4-ethoxyphenyl)methyl]-2,3-difluorobenzene
CID 62661101
1-(4-ethoxyphenyl)-2-(4-fluoro-2-methylphenyl)ethanol
CID 114346759
2-chloro-1-[chloro-(4-methoxyphenyl)methyl]-4-fluorobenzene
CID 63429186
3-[chloro-(4-ethoxyphenyl)methyl]-2-methylfuran
CID 61085111
1-[chloro-(5-fluoro-2-methylphenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63429790
ethane;1-ethoxy-4-fluorobenzene
CID 143106824
4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene
CID 63437544
4-chloro-2-[chloro-(4-ethylphenyl)methyl]-1-methylbenzene
CID 82890709

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene?
The IUPAC name of 2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene (CID 63429360) is 2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene is CCOc1ccc(C(Cl)c2cc(F)ccc2C)cc1.
What is the InChIKey of 2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene?
The InChIKey is VXQFJIMYVBRGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFO/c1-3-19-14-8-5-12(6-9-14)16(17)15-10-13(18)7-4-11(15)2/h4-10,16H,3H2,1-2H3.
What are the key properties of 2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene?
2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene has a molecular weight of 278.75 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-ethoxyphenyl)methyl]-4-fluoro-1-methylbenzene is sourced from PubChem (CID 63429360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).