2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene

C16H15Cl2FO — CID 103047032

IUPAC2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene
SMILESCc1cc(CCl)cc(C)c1OCc1cc(Cl)ccc1F
InChIInChI=1S/C16H15Cl2FO/c1-10-5-12(8-17)6-11(2)16(10)20-9-13-7-14(18)3-4-15(13)19/h3-7H,8-9H2,1-2H3
InChIKeyKKVIDVFLNQTJJZ-UHFFFAOYSA-N
MW313.20 g/mol
LogP5.41
Rot. Bonds4

About 2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene

2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene (PubChem CID 103047032) has the molecular formula C16H15Cl2FO and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene
PubChem CID103047032
Molecular FormulaC16H15Cl2FO
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene
SMILESCc1cc(CCl)cc(C)c1OCc1cc(Cl)ccc1F
InChIInChI=1S/C16H15Cl2FO/c1-10-5-12(8-17)6-11(2)16(10)20-9-13-7-14(18)3-4-15(13)19/h3-7H,8-9H2,1-2H3
InChIKeyKKVIDVFLNQTJJZ-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.20
LogP ≤ 55.41
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-dibromo-2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745268
5-(bromomethyl)-2-[(2,5-difluorophenyl)methoxy]-1,3-dimethylbenzene
CID 63535162
5-(chloromethyl)-2-[(2,5-dimethylphenyl)methoxy]-1,3-dimethylbenzene
CID 63535326
2-[(4-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-difluorobenzene
CID 114850377
[4-[(2-fluorophenyl)methoxy]-3,5-dimethylphenyl]methanol
CID 28933284
1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745416
1-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]-3-(chloromethyl)benzene
CID 103047074
4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile
CID 28933257
2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile
CID 107906212
3-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-5-fluoropyridine
CID 114084526
1-bromo-5-(bromomethyl)-2-[(5-chloro-2-fluorophenyl)methoxy]-3-methoxybenzene
CID 103047056
[3,5-dichloro-2-[(5-chloro-2-fluorophenyl)methoxy]phenyl]methanol
CID 103046936

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene (CID 103047032) is 2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene is Cc1cc(CCl)cc(C)c1OCc1cc(Cl)ccc1F.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene?
The InChIKey is KKVIDVFLNQTJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FO/c1-10-5-12(8-17)6-11(2)16(10)20-9-13-7-14(18)3-4-15(13)19/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene?
2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene has a molecular weight of 313.20 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene is sourced from PubChem (CID 103047032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).