4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane

C14H17Cl2FO — CID 114241696

IUPAC4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane
SMILESCC1COCCC1C(Cl)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H17Cl2FO/c1-9-8-18-6-5-10(9)13(16)7-11-12(15)3-2-4-14(11)17/h2-4,9-10,13H,5-8H2,1H3
InChIKeyHYWLFMOWMUVOHU-UHFFFAOYSA-N
MW291.19 g/mol
LogP4.30
Rot. Bonds3

About 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane

4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane (PubChem CID 114241696) has the molecular formula C14H17Cl2FO and a molecular weight of 291.19 g/mol. Its IUPAC name is 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane.

Molecular Properties

Compound Name4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane
PubChem CID114241696
Molecular FormulaC14H17Cl2FO
Molecular Weight291.19 g/mol
Exact Mass290.06
IUPAC Name4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane
SMILESCC1COCCC1C(Cl)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H17Cl2FO/c1-9-8-18-6-5-10(9)13(16)7-11-12(15)3-2-4-14(11)17/h2-4,9-10,13H,5-8H2,1H3
InChIKeyHYWLFMOWMUVOHU-UHFFFAOYSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 54.30
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-chloro-2-[2-chloro-2-(2-methylcyclopentyl)ethyl]-3-fluorobenzene
CID 107183519
4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane
CID 63016065
2-(2-chloro-6-fluorophenyl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 61276626
2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene
CID 63518313
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
(3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol
CID 97168653
1-(2-chloro-6-fluorophenyl)-3-cyclopropylbutan-2-amine
CID 83153746
2-(2-chloro-6-fluorophenyl)-1-cyclopropylethanamine
CID 61078474
1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane
CID 63518312
1-chloro-2-(2-chloro-3-cyclohexylpropyl)-3-fluorobenzene
CID 63517970
2-[(2-chloro-6-fluorophenyl)methyl]oxirane
CID 87314733
(3R,4R)-3-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
CID 97175144

Frequently Asked Questions

What is the IUPAC name of 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane?
The IUPAC name of 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane (CID 114241696) is 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane.
What is the SMILES notation for 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane?
The canonical SMILES for 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane is CC1COCCC1C(Cl)Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane?
The InChIKey is HYWLFMOWMUVOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2FO/c1-9-8-18-6-5-10(9)13(16)7-11-12(15)3-2-4-14(11)17/h2-4,9-10,13H,5-8H2,1H3.
What are the key properties of 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane?
4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane has a molecular weight of 291.19 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane is sourced from PubChem (CID 114241696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).