2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene

C16H23ClF2O — CID 63427553

IUPAC2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Cl)CC(C)CC(C)(C)C)c(F)c1
InChIInChI=1S/C16H23ClF2O/c1-10(9-16(2,3)4)6-12(17)15-13(18)7-11(20-5)8-14(15)19/h7-8,10,12H,6,9H2,1-5H3
InChIKeyLMYPOHQNQVGSQI-UHFFFAOYSA-N
MW304.81 g/mol
LogP5.72
Rot. Bonds5

About 2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene

2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene (PubChem CID 63427553) has the molecular formula C16H23ClF2O and a molecular weight of 304.81 g/mol. Its IUPAC name is 2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene
PubChem CID63427553
Molecular FormulaC16H23ClF2O
Molecular Weight304.81 g/mol
Exact Mass304.14
IUPAC Name2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Cl)CC(C)CC(C)(C)C)c(F)c1
InChIInChI=1S/C16H23ClF2O/c1-10(9-16(2,3)4)6-12(17)15-13(18)7-11(20-5)8-14(15)19/h7-8,10,12H,6,9H2,1-5H3
InChIKeyLMYPOHQNQVGSQI-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.81
LogP ≤ 55.72
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-methylbutyl)-1,3-difluoro-5-methoxybenzene
CID 63427268
1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene
CID 63435087
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene
CID 103210489
1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene
CID 105399637
2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63427176
2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63427344
(1S)-1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992875
1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992878
2-(1-chloro-2-methyl-2-phenylpropyl)-1,3-difluoro-5-methoxybenzene
CID 63427388
3-(2-chloro-6-fluoro-4-methoxyphenyl)butan-1-amine
CID 84795108
1-(2,6-difluoro-4-methoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 54880458
1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene
CID 61083473

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene?
The IUPAC name of 2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene (CID 63427553) is 2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene.
What is the SMILES notation for 2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene?
The canonical SMILES for 2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene is COc1cc(F)c(C(Cl)CC(C)CC(C)(C)C)c(F)c1.
What is the InChIKey of 2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene?
The InChIKey is LMYPOHQNQVGSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClF2O/c1-10(9-16(2,3)4)6-12(17)15-13(18)7-11(20-5)8-14(15)19/h7-8,10,12H,6,9H2,1-5H3.
What are the key properties of 2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene?
2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene has a molecular weight of 304.81 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene is sourced from PubChem (CID 63427553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).