1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane

C15H22ClFO — CID 178142502

IUPAC1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane
SMILESCC.CCC1CC(OCc2c(F)cccc2Cl)C1
InChIInChI=1S/C13H16ClFO.C2H6/c1-2-9-6-10(7-9)16-8-11-12(14)4-3-5-13(11)15;1-2/h3-5,9-10H,2,6-8H2,1H3;1-2H3
InChIKeyNBQSROYNQVWBIK-UHFFFAOYSA-N
MW272.79 g/mol
LogP5.21
Rot. Bonds4

About 1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane

1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane (PubChem CID 178142502) has the molecular formula C15H22ClFO and a molecular weight of 272.79 g/mol. Its IUPAC name is 1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane.

Molecular Properties

Compound Name1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane
PubChem CID178142502
Molecular FormulaC15H22ClFO
Molecular Weight272.79 g/mol
Exact Mass272.13
IUPAC Name1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane
SMILESCC.CCC1CC(OCc2c(F)cccc2Cl)C1
InChIInChI=1S/C13H16ClFO.C2H6/c1-2-9-6-10(7-9)16-8-11-12(14)4-3-5-13(11)15;1-2/h3-5,9-10H,2,6-8H2,1H3;1-2H3
InChIKeyNBQSROYNQVWBIK-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.79
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methoxy]-2-methyloxolane
CID 21326604
1-(2-chloro-6-fluorophenyl)-3-(3-ethoxycyclobutyl)-N-ethylpropan-2-amine
CID 103164119
2-(2-chloro-6-fluorophenyl)-1-(3-ethylcyclopentyl)ethanamine
CID 65412373
(1R,2R,5R,6S)-5-[(2-chloro-6-fluorophenyl)methoxy]-6-ethyl-7-oxatricyclo[4.2.1.02,4]nonane
CID 57040213
bromomethyl-[(2-chloro-6-fluorophenyl)methoxy]-dimethylsilane
CID 91735266
N-[(2-chloro-6-fluorophenyl)methyl]-N-(cyclopropylmethyl)ethanamine
CID 86940190
1-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114431245
5-[(2-chloro-6-fluorophenyl)methoxy]-3-methyl-2-propylphenol;ethane
CID 178141535
1-chloro-3-fluoro-2-(methylsulfanylmethoxymethyl)benzene
CID 129306706
(2-chloro-6-fluorophenyl)methyl cyclohexanecarboxylate
CID 2436177
1-(2,6-difluorophenyl)-3-(3-ethoxycyclobutyl)propan-2-ol
CID 103166461
3-[(2-chloro-6-fluorophenyl)methyl]cyclopentan-1-ol
CID 64513208

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane?
The IUPAC name of 1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane (CID 178142502) is 1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane.
What is the SMILES notation for 1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane?
The canonical SMILES for 1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane is CC.CCC1CC(OCc2c(F)cccc2Cl)C1.
What is the InChIKey of 1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane?
The InChIKey is NBQSROYNQVWBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO.C2H6/c1-2-9-6-10(7-9)16-8-11-12(14)4-3-5-13(11)15;1-2/h3-5,9-10H,2,6-8H2,1H3;1-2H3.
What are the key properties of 1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane?
1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane has a molecular weight of 272.79 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(3-ethylcyclobutyl)oxymethyl]-3-fluorobenzene;ethane is sourced from PubChem (CID 178142502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).