2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid

C11H11BrF2O2 — CID 118819589

IUPAC2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid
SMILESO=C(O)c1c(CCCBr)cccc1C(F)F
InChIInChI=1S/C11H11BrF2O2/c12-6-2-4-7-3-1-5-8(10(13)14)9(7)11(15)16/h1,3,5,10H,2,4,6H2,(H,15,16)
InChIKeyMLVMIVOMMUDOEX-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.65
Rot. Bonds5

About 2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid

2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid (PubChem CID 118819589) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is 2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid
PubChem CID118819589
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Name2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid
SMILESO=C(O)c1c(CCCBr)cccc1C(F)F
InChIInChI=1S/C11H11BrF2O2/c12-6-2-4-7-3-1-5-8(10(13)14)9(7)11(15)16/h1,3,5,10H,2,4,6H2,(H,15,16)
InChIKeyMLVMIVOMMUDOEX-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate
CID 134644460
2-[2-(3-bromopropyl)-6-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118802729
2-bromo-6-(3-bromopropyl)benzoic acid
CID 134619321
2-[3-(3-bromopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656729
3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one
CID 134625173
2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657241
2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657497
2-[3-(3-bromopropyl)-2-chlorophenyl]-2-hydroxyacetic acid
CID 134656304
methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate
CID 134649446
2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid
CID 170837340
2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 135740762
3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one
CID 134625176

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid?
The IUPAC name of 2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid (CID 118819589) is 2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid.
What is the SMILES notation for 2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid?
The canonical SMILES for 2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid is O=C(O)c1c(CCCBr)cccc1C(F)F.
What is the InChIKey of 2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid?
The InChIKey is MLVMIVOMMUDOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c12-6-2-4-7-3-1-5-8(10(13)14)9(7)11(15)16/h1,3,5,10H,2,4,6H2,(H,15,16).
What are the key properties of 2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid?
2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid has a molecular weight of 293.11 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid is sourced from PubChem (CID 118819589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).