3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane

C12H13Cl2FO — CID 114861921

IUPAC3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane
SMILESFc1cc(Cl)ccc1CC1(CCl)CCOC1
InChIInChI=1S/C12H13Cl2FO/c13-7-12(3-4-16-8-12)6-9-1-2-10(14)5-11(9)15/h1-2,5H,3-4,6-8H2
InChIKeyDJFNQBKTJKHUAT-UHFFFAOYSA-N
MW263.14 g/mol
LogP3.67
Rot. Bonds3

About 3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane

3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane (PubChem CID 114861921) has the molecular formula C12H13Cl2FO and a molecular weight of 263.14 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane
PubChem CID114861921
Molecular FormulaC12H13Cl2FO
Molecular Weight263.14 g/mol
Exact Mass262.03
IUPAC Name3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane
SMILESFc1cc(Cl)ccc1CC1(CCl)CCOC1
InChIInChI=1S/C12H13Cl2FO/c13-7-12(3-4-16-8-12)6-9-1-2-10(14)5-11(9)15/h1-2,5H,3-4,6-8H2
InChIKeyDJFNQBKTJKHUAT-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.14
LogP ≤ 53.67
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

3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane
CID 66034129
[3-[(4-chloro-2-fluorophenyl)methyl]oxan-3-yl]methanol
CID 114113402
4-chloro-1-[[1-(chloromethyl)cyclopentyl]methyl]-2-fluorobenzene
CID 114861894
3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 114851096
[3-[(2,5-dichlorophenyl)methyl]oxolan-3-yl]methanol
CID 66060289
3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane
CID 66036150
4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine
CID 114853535
N-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine
CID 106299696
1-[(4-chloro-2-fluorophenyl)methyl]cyclobutan-1-ol
CID 114852385
[1-[(4-chloro-2-fluorophenyl)methyl]cycloheptyl]methanamine
CID 114861566
1-(3-aminooxolan-3-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 114863389
4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 114842509

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane (CID 114861921) is 3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane is Fc1cc(Cl)ccc1CC1(CCl)CCOC1.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane?
The InChIKey is DJFNQBKTJKHUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FO/c13-7-12(3-4-16-8-12)6-9-1-2-10(14)5-11(9)15/h1-2,5H,3-4,6-8H2.
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane?
3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane has a molecular weight of 263.14 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane is sourced from PubChem (CID 114861921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).