2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid

C9H5BrF2N2O2 — CID 119024525

IUPAC2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid
SMILESN#Cc1c(Br)ncc(C(F)F)c1CC(=O)O
InChIInChI=1S/C9H5BrF2N2O2/c10-8-5(2-13)4(1-7(15)16)6(3-14-8)9(11)12/h3,9H,1H2,(H,15,16)
InChIKeyHNUHDASSESLOPM-UHFFFAOYSA-N
MW291.05 g/mol
LogP2.28
Rot. Bonds3

About 2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid

2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid (PubChem CID 119024525) has the molecular formula C9H5BrF2N2O2 and a molecular weight of 291.05 g/mol. Its IUPAC name is 2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid
PubChem CID119024525
Molecular FormulaC9H5BrF2N2O2
Molecular Weight291.05 g/mol
Exact Mass289.95
IUPAC Name2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid
SMILESN#Cc1c(Br)ncc(C(F)F)c1CC(=O)O
InChIInChI=1S/C9H5BrF2N2O2/c10-8-5(2-13)4(1-7(15)16)6(3-14-8)9(11)12/h3,9H,1H2,(H,15,16)
InChIKeyHNUHDASSESLOPM-UHFFFAOYSA-N
XLogP2.28
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.05
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-2-bromo-5-(difluoromethyl)pyridine-3-carbonitrile
CID 118829842
2-[4-bromo-3-cyano-5-(difluoromethyl)-2-pyridinyl]acetic acid
CID 118805503
2-[5-amino-4-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 134673428
ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134675175
6-bromo-5-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 118998250
2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid
CID 119013916
2-[4-bromo-5-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid
CID 130109840
2,3-dibromo-5-(difluoromethyl)pyridine-4-carbonitrile
CID 118833890
2-[2-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 119019827
2-[4-bromo-2-chloro-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118805144
2-[6-cyano-4-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118998082
2-[4-cyano-2-(difluoromethyl)-5-methoxy-3-pyridinyl]acetic acid
CID 118799601

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid?
The IUPAC name of 2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid (CID 119024525) is 2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid is N#Cc1c(Br)ncc(C(F)F)c1CC(=O)O.
What is the InChIKey of 2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid?
The InChIKey is HNUHDASSESLOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2N2O2/c10-8-5(2-13)4(1-7(15)16)6(3-14-8)9(11)12/h3,9H,1H2,(H,15,16).
What are the key properties of 2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid?
2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid has a molecular weight of 291.05 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid is sourced from PubChem (CID 119024525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).