methyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate

C10H11BrF2N2O2 — CID 134667557

IUPACmethyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(CN)cc(C(F)F)nc1Br
InChIInChI=1S/C10H11BrF2N2O2/c1-17-8(16)3-6-5(4-14)2-7(10(12)13)15-9(6)11/h2,10H,3-4,14H2,1H3
InChIKeyHKLWRDUWFPRROX-UHFFFAOYSA-N
MW309.11 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate

methyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate (PubChem CID 134667557) has the molecular formula C10H11BrF2N2O2 and a molecular weight of 309.11 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate
PubChem CID134667557
Molecular FormulaC10H11BrF2N2O2
Molecular Weight309.11 g/mol
Exact Mass308.00
IUPAC Namemethyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(CN)cc(C(F)F)nc1Br
InChIInChI=1S/C10H11BrF2N2O2/c1-17-8(16)3-6-5(4-14)2-7(10(12)13)15-9(6)11/h2,10H,3-4,14H2,1H3
InChIKeyHKLWRDUWFPRROX-UHFFFAOYSA-N
XLogP1.96
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
methyl 2-[2-bromo-4-cyano-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134686057
2-[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]acetic acid
CID 134673859
methyl 2-[2-bromo-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate
CID 171029553
methyl 2-[3-(aminomethyl)-6-(difluoromethyl)-4-fluoro-2-pyridinyl]acetate
CID 133104847
methyl 2-[3-(aminomethyl)-6-(difluoromethyl)-4-methyl-2-pyridinyl]acetate
CID 133084326
methyl 2-[6-amino-2-bromo-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134669816
methyl 2-[3-bromo-6-(difluoromethyl)-2-iodo-4-pyridinyl]acetate
CID 134684471
ethyl 2-[2,4-dibromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676450
methyl 2-[4-amino-6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate
CID 134683257
methyl 2-[6-(difluoromethyl)-2-fluoro-4-iodo-3-pyridinyl]acetate
CID 133105815
[3-(aminomethyl)-2-bromo-6-(difluoromethyl)-4-pyridinyl]methanol
CID 130070073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate (CID 134667557) is methyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate is COC(=O)Cc1c(CN)cc(C(F)F)nc1Br.
What is the InChIKey of methyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate?
The InChIKey is HKLWRDUWFPRROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2N2O2/c1-17-8(16)3-6-5(4-14)2-7(10(12)13)15-9(6)11/h2,10H,3-4,14H2,1H3.
What are the key properties of methyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate?
methyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate has a molecular weight of 309.11 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)-2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 134667557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).