2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene

C14H17ClF2O — CID 103558151

IUPAC2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene
SMILESCOC1(CC(Cl)Cc2c(F)cccc2F)CCC1
InChIInChI=1S/C14H17ClF2O/c1-18-14(6-3-7-14)9-10(15)8-11-12(16)4-2-5-13(11)17/h2,4-5,10H,3,6-9H2,1H3
InChIKeyJQXFAHAMACYHJE-UHFFFAOYSA-N
MW274.74 g/mol
LogP4.07
Rot. Bonds5

About 2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene

2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene (PubChem CID 103558151) has the molecular formula C14H17ClF2O and a molecular weight of 274.74 g/mol. Its IUPAC name is 2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene
PubChem CID103558151
Molecular FormulaC14H17ClF2O
Molecular Weight274.74 g/mol
Exact Mass274.09
IUPAC Name2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene
SMILESCOC1(CC(Cl)Cc2c(F)cccc2F)CCC1
InChIInChI=1S/C14H17ClF2O/c1-18-14(6-3-7-14)9-10(15)8-11-12(16)4-2-5-13(11)17/h2,4-5,10H,3,6-9H2,1H3
InChIKeyJQXFAHAMACYHJE-UHFFFAOYSA-N
XLogP4.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.74
LogP ≤ 54.07
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-(2-chloro-6-fluorophenyl)-3-(1-methoxycyclobutyl)-N-propylpropan-2-amine
CID 103556904
1-(2-chloro-3-fluorophenyl)-3-(1-methoxycyclobutyl)propan-2-ol
CID 103560237
2-[2-chloro-3-(1-methoxycyclobutyl)propyl]naphthalene
CID 103558104
4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene
CID 103557830
2-(2-chloro-6-fluorophenyl)-1-(1-methoxycycloheptyl)ethanol
CID 116755966
1-(4-chloro-3-fluorophenyl)-3-(1-methoxycyclobutyl)propan-2-amine
CID 107891592
2-(2,6-difluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanol
CID 114931718
1-(3,4-difluorophenyl)-3-(1-methoxycyclobutyl)propan-2-amine
CID 103556970
1,3-difluoro-2-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene
CID 21025337
2-(2,6-difluorophenyl)-N-ethyl-1-(1-methoxycyclohexyl)ethanamine
CID 114932716
2-(2,6-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanamine
CID 114932736
2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene
CID 107003151

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene?
The IUPAC name of 2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene (CID 103558151) is 2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene is COC1(CC(Cl)Cc2c(F)cccc2F)CCC1.
What is the InChIKey of 2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene?
The InChIKey is JQXFAHAMACYHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2O/c1-18-14(6-3-7-14)9-10(15)8-11-12(16)4-2-5-13(11)17/h2,4-5,10H,3,6-9H2,1H3.
What are the key properties of 2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene?
2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene has a molecular weight of 274.74 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene is sourced from PubChem (CID 103558151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).