4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane

C13H15Cl2FO — CID 107893120

IUPAC4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane
SMILESFc1cc(CC2(CCl)CCOCC2)ccc1Cl
InChIInChI=1S/C13H15Cl2FO/c14-9-13(3-5-17-6-4-13)8-10-1-2-11(15)12(16)7-10/h1-2,7H,3-6,8-9H2
InChIKeyIFKZDERSPVGPKL-UHFFFAOYSA-N
MW277.17 g/mol
LogP4.06
Rot. Bonds3

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

4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane (PubChem CID 107893120) has the molecular formula C13H15Cl2FO and a molecular weight of 277.17 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane
PubChem CID107893120
Molecular FormulaC13H15Cl2FO
Molecular Weight277.17 g/mol
Exact Mass276.05
IUPAC Name4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane
SMILESFc1cc(CC2(CCl)CCOCC2)ccc1Cl
InChIInChI=1S/C13H15Cl2FO/c14-9-13(3-5-17-6-4-13)8-10-1-2-11(15)12(16)7-10/h1-2,7H,3-6,8-9H2
InChIKeyIFKZDERSPVGPKL-UHFFFAOYSA-N
XLogP4.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 54.06
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-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane
CID 66035545
[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine
CID 107897457
N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
CID 107897466
4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane
CID 103042052
3-[(4-chloro-3-fluorophenyl)methyl]oxolan-3-ol
CID 107883464
1,2-dichloro-4-[[1-(chloromethyl)cyclopropyl]methyl]benzene
CID 66033323
4-[(4-chloro-3-fluorophenyl)methyl]oxane-4-carbonitrile
CID 107898496
2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene
CID 103042016
4-[[1-(chloromethyl)cyclopropyl]methyl]-1,2-difluorobenzene
CID 82935489
[1-[(4-chloro-3-fluorophenyl)methyl]cyclopentyl]methanol
CID 107894887
4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane
CID 66033526
[1-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanol
CID 114013678

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane?
The IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane (CID 107893120) is 4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane.
What is the SMILES notation for 4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane?
The canonical SMILES for 4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane is Fc1cc(CC2(CCl)CCOCC2)ccc1Cl.
What is the InChIKey of 4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane?
The InChIKey is IFKZDERSPVGPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FO/c14-9-13(3-5-17-6-4-13)8-10-1-2-11(15)12(16)7-10/h1-2,7H,3-6,8-9H2.
What are the key properties of 4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane?
4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane has a molecular weight of 277.17 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane is sourced from PubChem (CID 107893120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).