2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid

C9H9BrF2N2O2 — CID 134673859

IUPAC2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid
SMILESNCc1c(CC(=O)O)cc(C(F)F)nc1Br
InChIInChI=1S/C9H9BrF2N2O2/c10-8-5(3-13)4(2-7(15)16)1-6(14-8)9(11)12/h1,9H,2-3,13H2,(H,15,16)
InChIKeyRCQNMRJHKUWSSL-UHFFFAOYSA-N
MW295.08 g/mol
LogP1.87
Rot. Bonds4

About 2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid

2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid (PubChem CID 134673859) has the molecular formula C9H9BrF2N2O2 and a molecular weight of 295.08 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid
PubChem CID134673859
Molecular FormulaC9H9BrF2N2O2
Molecular Weight295.08 g/mol
Exact Mass293.98
IUPAC Name2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid
SMILESNCc1c(CC(=O)O)cc(C(F)F)nc1Br
InChIInChI=1S/C9H9BrF2N2O2/c10-8-5(3-13)4(2-7(15)16)1-6(14-8)9(11)12/h1,9H,2-3,13H2,(H,15,16)
InChIKeyRCQNMRJHKUWSSL-UHFFFAOYSA-N
XLogP1.87
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.08
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118812910
[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]methanol
CID 130070073
methyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134667557
4-(aminomethyl)-2-bromo-6-(difluoromethyl)pyridin-3-amine
CID 130101865
[2-bromo-6-(difluoromethyl)-3-iodo-4-pyridinyl]methanamine
CID 130068220
2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130070474
2-[2-(aminomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 118820188
2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetic acid
CID 118855110
2-[3-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134661435
2-[2-bromo-6-(difluoromethyl)-5-iodo-3-pyridinyl]acetic acid
CID 118998027
ethyl 2-[2,4-dibromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676450
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-methoxy-4-pyridinyl]acetate
CID 133085366

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid?
The IUPAC name of 2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid (CID 134673859) is 2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid is NCc1c(CC(=O)O)cc(C(F)F)nc1Br.
What is the InChIKey of 2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid?
The InChIKey is RCQNMRJHKUWSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2N2O2/c10-8-5(3-13)4(2-7(15)16)1-6(14-8)9(11)12/h1,9H,2-3,13H2,(H,15,16).
What are the key properties of 2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid?
2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid has a molecular weight of 295.08 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid is sourced from PubChem (CID 134673859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).