4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene

C14H18ClFO — CID 103557830

IUPAC4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene
SMILESCOC1(CC(Cl)c2ccc(F)c(C)c2)CCC1
InChIInChI=1S/C14H18ClFO/c1-10-8-11(4-5-13(10)16)12(15)9-14(17-2)6-3-7-14/h4-5,8,12H,3,6-7,9H2,1-2H3
InChIKeyTYNJYNUUIPSBND-UHFFFAOYSA-N
MW256.75 g/mol
LogP4.37
Rot. Bonds4

About 4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene

4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene (PubChem CID 103557830) has the molecular formula C14H18ClFO and a molecular weight of 256.75 g/mol. Its IUPAC name is 4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene
PubChem CID103557830
Molecular FormulaC14H18ClFO
Molecular Weight256.75 g/mol
Exact Mass256.10
IUPAC Name4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene
SMILESCOC1(CC(Cl)c2ccc(F)c(C)c2)CCC1
InChIInChI=1S/C14H18ClFO/c1-10-8-11(4-5-13(10)16)12(15)9-14(17-2)6-3-7-14/h4-5,8,12H,3,6-7,9H2,1-2H3
InChIKeyTYNJYNUUIPSBND-UHFFFAOYSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 54.37
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

4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1,2-dimethoxybenzene
CID 103557644
N-[1-(4-fluoro-3-methylphenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
CID 103556420
1-(4-chlorophenyl)-2-(1-methoxycyclobutyl)ethanol
CID 103557502
1-(2,5-difluoro-4-methylphenyl)-2-(1-methoxycyclobutyl)ethanol
CID 103557600
1-bromo-5-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-2-fluoro-4-methoxybenzene
CID 103557900
4-[chloro-(1-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene
CID 130553595
2-[2-chloro-3-(1-methoxycyclobutyl)propyl]-1,3-difluorobenzene
CID 103558151
1-(4-fluoro-3-methylphenyl)-1-(1-methoxycyclopentyl)-N-methylmethanamine
CID 104611026
4-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-fluoro-2-methylbenzene
CID 63543003
1-(3,4-difluorophenyl)-3-(1-methoxycyclobutyl)propan-2-amine
CID 103556970
1-(5-bromo-2-fluorophenyl)-3-(1-methoxycyclobutyl)-N-methylpropan-2-amine
CID 103559180
4-[1-chloro-2-(2-fluorophenyl)ethyl]-1-fluoro-2-methylbenzene
CID 63542318

Frequently Asked Questions

What is the IUPAC name of 4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene?
The IUPAC name of 4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene (CID 103557830) is 4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene.
What is the SMILES notation for 4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene?
The canonical SMILES for 4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene is COC1(CC(Cl)c2ccc(F)c(C)c2)CCC1.
What is the InChIKey of 4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene?
The InChIKey is TYNJYNUUIPSBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO/c1-10-8-11(4-5-13(10)16)12(15)9-14(17-2)6-3-7-14/h4-5,8,12H,3,6-7,9H2,1-2H3.
What are the key properties of 4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene?
4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene has a molecular weight of 256.75 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1-fluoro-2-methylbenzene is sourced from PubChem (CID 103557830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).