3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane

C13H15BrF2O — CID 114535939

IUPAC3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane
SMILESCC1OCCC1(CBr)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H15BrF2O/c1-9-13(8-14,4-5-17-9)7-10-2-3-11(15)12(16)6-10/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyRFWULKTYBNSRHZ-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.70
Rot. Bonds3

About 3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane

3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane (PubChem CID 114535939) has the molecular formula C13H15BrF2O and a molecular weight of 305.16 g/mol. Its IUPAC name is 3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane.

Molecular Properties

Compound Name3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane
PubChem CID114535939
Molecular FormulaC13H15BrF2O
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Name3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane
SMILESCC1OCCC1(CBr)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H15BrF2O/c1-9-13(8-14,4-5-17-9)7-10-2-3-11(15)12(16)6-10/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyRFWULKTYBNSRHZ-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.70
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

N-[[3-[(3,4-difluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine
CID 114534816
[2-cyclopropyl-3-[(3,4-difluorophenyl)methyl]oxolan-3-yl]methanamine
CID 104509406
[3-[(4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methanol
CID 114535533
N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-1-amine
CID 107897618
3-(bromomethyl)-3-ethyl-2-methyloxolane
CID 114535961
[3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyloxolan-3-yl]methanol
CID 114535657
5-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-1,3-thiazole
CID 114535901
N-[[3-[(4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine
CID 114534661
N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine
CID 114858971
4-[[1-(1-bromoethyl)cyclopropyl]methyl]-1,2-difluorobenzene
CID 106798665
1-[(3,4-difluorophenyl)methyl]-3-methylcyclobutan-1-ol
CID 103564715
3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533664

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane?
The IUPAC name of 3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane (CID 114535939) is 3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane.
What is the SMILES notation for 3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane?
The canonical SMILES for 3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane is CC1OCCC1(CBr)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane?
The InChIKey is RFWULKTYBNSRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O/c1-9-13(8-14,4-5-17-9)7-10-2-3-11(15)12(16)6-10/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of 3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane?
3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane has a molecular weight of 305.16 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane is sourced from PubChem (CID 114535939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).