[3-(bromomethyl)phenyl] 2,2-difluorobutanoate

C11H11BrF2O2 — CID 91572703

IUPAC[3-(bromomethyl)phenyl] 2,2-difluorobutanoate
SMILESCCC(F)(F)C(=O)Oc1cccc(CBr)c1
InChIInChI=1S/C11H11BrF2O2/c1-2-11(13,14)10(15)16-9-5-3-4-8(6-9)7-12/h3-6H,2,7H2,1H3
InChIKeyUVBKUFWPIUQOIK-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.53
Rot. Bonds4

About [3-(bromomethyl)phenyl] 2,2-difluorobutanoate

[3-(bromomethyl)phenyl] 2,2-difluorobutanoate (PubChem CID 91572703) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is [3-(bromomethyl)phenyl] 2,2-difluorobutanoate.

Molecular Properties

Compound Name[3-(bromomethyl)phenyl] 2,2-difluorobutanoate
PubChem CID91572703
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Name[3-(bromomethyl)phenyl] 2,2-difluorobutanoate
SMILESCCC(F)(F)C(=O)Oc1cccc(CBr)c1
InChIInChI=1S/C11H11BrF2O2/c1-2-11(13,14)10(15)16-9-5-3-4-8(6-9)7-12/h3-6H,2,7H2,1H3
InChIKeyUVBKUFWPIUQOIK-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(bromomethyl)phenyl] carbonochloridate
CID 21386928
methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate
CID 89252083
2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid
CID 54390666
1-(bromomethyl)-3-[chloro(difluoro)methoxy]benzene
CID 167725245
1-(bromomethyl)-3-(1-chloropropoxy)benzene
CID 68763353
methyl (2S)-2-[3-(bromomethyl)phenoxy]propanoate
CID 86674593
(3-propylphenyl) acetate
CID 44589271
1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene
CID 86068630
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
CID 71444905
(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 532724
[3-(aminomethyl)phenyl] propanoate
CID 174426533

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)phenyl] 2,2-difluorobutanoate?
The IUPAC name of [3-(bromomethyl)phenyl] 2,2-difluorobutanoate (CID 91572703) is [3-(bromomethyl)phenyl] 2,2-difluorobutanoate.
What is the SMILES notation for [3-(bromomethyl)phenyl] 2,2-difluorobutanoate?
The canonical SMILES for [3-(bromomethyl)phenyl] 2,2-difluorobutanoate is CCC(F)(F)C(=O)Oc1cccc(CBr)c1.
What is the InChIKey of [3-(bromomethyl)phenyl] 2,2-difluorobutanoate?
The InChIKey is UVBKUFWPIUQOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c1-2-11(13,14)10(15)16-9-5-3-4-8(6-9)7-12/h3-6H,2,7H2,1H3.
What are the key properties of [3-(bromomethyl)phenyl] 2,2-difluorobutanoate?
[3-(bromomethyl)phenyl] 2,2-difluorobutanoate has a molecular weight of 293.11 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)phenyl] 2,2-difluorobutanoate is sourced from PubChem (CID 91572703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).