3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane

C12H13BrClFO — CID 102863787

IUPAC3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane
SMILESFc1c(Cl)cccc1CC1(CBr)CCOC1
InChIInChI=1S/C12H13BrClFO/c13-7-12(4-5-16-8-12)6-9-2-1-3-10(14)11(9)15/h1-3H,4-8H2
InChIKeyNEDTZEFYKYLKIF-UHFFFAOYSA-N
MW307.59 g/mol
LogP3.82
Rot. Bonds3

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

3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane (PubChem CID 102863787) has the molecular formula C12H13BrClFO and a molecular weight of 307.59 g/mol. Its IUPAC name is 3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane.

Molecular Properties

Compound Name3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane
PubChem CID102863787
Molecular FormulaC12H13BrClFO
Molecular Weight307.59 g/mol
Exact Mass305.98
IUPAC Name3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane
SMILESFc1c(Cl)cccc1CC1(CBr)CCOC1
InChIInChI=1S/C12H13BrClFO/c13-7-12(4-5-16-8-12)6-9-2-1-3-10(14)11(9)15/h1-3H,4-8H2
InChIKeyNEDTZEFYKYLKIF-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.59
LogP ≤ 53.82
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-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane
CID 112654905
1-[[1-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-fluorobenzene
CID 102863764
3-(bromomethyl)-3-[(2-methylphenyl)methyl]oxolane
CID 66048541
[1-[(3-chloro-2-fluorophenyl)methyl]cyclopentyl]methanol
CID 102863615
[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methanol
CID 102863614
N-[(3-chloro-2-fluorophenyl)methyl]-3-methyloxolan-3-amine
CID 115768576
[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methanamine
CID 102858966
3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane
CID 105410937
1-[(3-chloro-2-fluorophenyl)methyl]cyclopropan-1-ol
CID 117289578
4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane
CID 103042052
1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene
CID 66048663
N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 102859001

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane?
The IUPAC name of 3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane (CID 102863787) is 3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane.
What is the SMILES notation for 3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane?
The canonical SMILES for 3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane is Fc1c(Cl)cccc1CC1(CBr)CCOC1.
What is the InChIKey of 3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane?
The InChIKey is NEDTZEFYKYLKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFO/c13-7-12(4-5-16-8-12)6-9-2-1-3-10(14)11(9)15/h1-3H,4-8H2.
What are the key properties of 3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane?
3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane has a molecular weight of 307.59 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane is sourced from PubChem (CID 102863787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).