3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid

C9H3BrF3NO3 — CID 134651982

IUPAC3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid
SMILESN#Cc1cc(C(=O)O)cc(Br)c1OC(F)(F)F
InChIInChI=1S/C9H3BrF3NO3/c10-6-2-4(8(15)16)1-5(3-14)7(6)17-9(11,12)13/h1-2H,(H,15,16)
InChIKeyJBGMMYYDGZGLOM-UHFFFAOYSA-N
MW310.03 g/mol
LogP2.92
Rot. Bonds2

About 3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid

3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid (PubChem CID 134651982) has the molecular formula C9H3BrF3NO3 and a molecular weight of 310.03 g/mol. Its IUPAC name is 3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid
PubChem CID134651982
Molecular FormulaC9H3BrF3NO3
Molecular Weight310.03 g/mol
Exact Mass308.92
IUPAC Name3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid
SMILESN#Cc1cc(C(=O)O)cc(Br)c1OC(F)(F)F
InChIInChI=1S/C9H3BrF3NO3/c10-6-2-4(8(15)16)1-5(3-14)7(6)17-9(11,12)13/h1-2H,(H,15,16)
InChIKeyJBGMMYYDGZGLOM-UHFFFAOYSA-N
XLogP2.92
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.03
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid
CID 168515686
3-bromo-5-cyano-4-methylbenzoic acid
CID 130822549
3,5-dibromo-2-(trifluoromethoxy)benzoic acid
CID 154611943
methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate
CID 134647699
3,5-difluoro-4-(trifluoromethoxy)benzoic acid
CID 56973642
5-acetyl-3-bromo-2-methoxybenzonitrile
CID 171005539
methyl 3-cyano-5-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134647942
methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
CID 134649517
3-amino-5-bromo-4-(trifluoromethoxy)benzamide
CID 131327228
2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid
CID 118805494
4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid
CID 118817268
methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate
CID 134648293

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid (CID 134651982) is 3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid is N#Cc1cc(C(=O)O)cc(Br)c1OC(F)(F)F.
What is the InChIKey of 3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid?
The InChIKey is JBGMMYYDGZGLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF3NO3/c10-6-2-4(8(15)16)1-5(3-14)7(6)17-9(11,12)13/h1-2H,(H,15,16).
What are the key properties of 3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid?
3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid has a molecular weight of 310.03 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 134651982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).