4-bromo-3-(difluoromethoxy)benzoic acid;ethane

C10H11BrF2O3 — CID 144822907

IUPAC4-bromo-3-(difluoromethoxy)benzoic acid;ethane
SMILESCC.O=C(O)c1ccc(Br)c(OC(F)F)c1
InChIInChI=1S/C8H5BrF2O3.C2H6/c9-5-2-1-4(7(12)13)3-6(5)14-8(10)11;1-2/h1-3,8H,(H,12,13);1-2H3
InChIKeyDEBGSEFVRPVUAE-UHFFFAOYSA-N
MW297.10 g/mol
LogP3.77
Rot. Bonds3

About 4-bromo-3-(difluoromethoxy)benzoic acid;ethane

4-bromo-3-(difluoromethoxy)benzoic acid;ethane (PubChem CID 144822907) has the molecular formula C10H11BrF2O3 and a molecular weight of 297.10 g/mol. Its IUPAC name is 4-bromo-3-(difluoromethoxy)benzoic acid;ethane.

Molecular Properties

Compound Name4-bromo-3-(difluoromethoxy)benzoic acid;ethane
PubChem CID144822907
Molecular FormulaC10H11BrF2O3
Molecular Weight297.10 g/mol
Exact Mass295.99
IUPAC Name4-bromo-3-(difluoromethoxy)benzoic acid;ethane
SMILESCC.O=C(O)c1ccc(Br)c(OC(F)F)c1
InChIInChI=1S/C8H5BrF2O3.C2H6/c9-5-2-1-4(7(12)13)3-6(5)14-8(10)11;1-2/h1-3,8H,(H,12,13);1-2H3
InChIKeyDEBGSEFVRPVUAE-UHFFFAOYSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-1-[4-bromo-3-(difluoromethoxy)phenyl]propan-1-one
CID 134623107
3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid
CID 171001530
4-bromo-3-(3,3-difluoropropoxy)benzoic acid
CID 59581728
ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate
CID 87453452
4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 59224129
4-(3-bromophenyl)-3-(difluoromethoxy)benzoic acid
CID 165470470
4-bromo-3-(methoxymethoxy)benzoic acid
CID 69238735
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
2,5-dibromo-4-(difluoromethoxy)benzoic acid
CID 119002242
4-(difluoromethoxy)-3-formylbenzoic acid
CID 126827729
6-bromo-7-(difluoromethoxy)quinoline-3-carboxylic acid
CID 129247771
4-bromo-3-methylsulfanylbenzoic acid
CID 86047371

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(difluoromethoxy)benzoic acid;ethane?
The IUPAC name of 4-bromo-3-(difluoromethoxy)benzoic acid;ethane (CID 144822907) is 4-bromo-3-(difluoromethoxy)benzoic acid;ethane.
What is the SMILES notation for 4-bromo-3-(difluoromethoxy)benzoic acid;ethane?
The canonical SMILES for 4-bromo-3-(difluoromethoxy)benzoic acid;ethane is CC.O=C(O)c1ccc(Br)c(OC(F)F)c1.
What is the InChIKey of 4-bromo-3-(difluoromethoxy)benzoic acid;ethane?
The InChIKey is DEBGSEFVRPVUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2O3.C2H6/c9-5-2-1-4(7(12)13)3-6(5)14-8(10)11;1-2/h1-3,8H,(H,12,13);1-2H3.
What are the key properties of 4-bromo-3-(difluoromethoxy)benzoic acid;ethane?
4-bromo-3-(difluoromethoxy)benzoic acid;ethane has a molecular weight of 297.10 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(difluoromethoxy)benzoic acid;ethane is sourced from PubChem (CID 144822907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).