(2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine

C14H13BrF2N2O — CID 107538741

IUPAC(2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine
SMILESCCOc1cncc(C(N)c2ccc(F)c(F)c2Br)c1
InChIInChI=1S/C14H13BrF2N2O/c1-2-20-9-5-8(6-19-7-9)14(18)10-3-4-11(16)13(17)12(10)15/h3-7,14H,2,18H2,1H3
InChIKeyJKBKAGPMOUNIBQ-UHFFFAOYSA-N
MW343.17 g/mol
LogP3.57
Rot. Bonds4

About (2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine

(2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine (PubChem CID 107538741) has the molecular formula C14H13BrF2N2O and a molecular weight of 343.17 g/mol. Its IUPAC name is (2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine.

Molecular Properties

Compound Name(2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine
PubChem CID107538741
Molecular FormulaC14H13BrF2N2O
Molecular Weight343.17 g/mol
Exact Mass342.02
IUPAC Name(2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine
SMILESCCOc1cncc(C(N)c2ccc(F)c(F)c2Br)c1
InChIInChI=1S/C14H13BrF2N2O/c1-2-20-9-5-8(6-19-7-9)14(18)10-3-4-11(16)13(17)12(10)15/h3-7,14H,2,18H2,1H3
InChIKeyJKBKAGPMOUNIBQ-UHFFFAOYSA-N
XLogP3.57
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-3-methylphenyl)-(5-ethoxy-3-pyridinyl)methanamine
CID 107985314
(4-bromo-3-fluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine
CID 105026649
(3-bromo-2-methylphenyl)-(5-ethoxy-3-pyridinyl)methanamine
CID 105026543
N-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine
CID 107539197
(2,5-dimethylphenyl)-(5-ethoxy-3-pyridinyl)methanamine
CID 105026374
(5-ethoxy-3-pyridinyl)-(2-ethylfuran-3-yl)methanamine
CID 114104489
[(2,3-difluorophenyl)-(5-ethoxy-3-pyridinyl)methyl]hydrazine
CID 105329980
(5-ethoxy-3-pyridinyl)-quinoxalin-2-ylmethanamine
CID 107357366
1-(4-bromo-3-fluorophenyl)-1-(5-ethoxy-3-pyridinyl)-N-methylmethanamine
CID 105026336
(5-ethoxy-3-pyridinyl)-(5-ethylthiophen-2-yl)methanamine
CID 105026593
(5-ethoxy-3-pyridinyl)-(2-fluoro-5-methylphenyl)methanol
CID 115828977
(7-bromo-1-benzofuran-2-yl)-(5-ethoxy-3-pyridinyl)methanamine
CID 105175597

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine?
The IUPAC name of (2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine (CID 107538741) is (2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine.
What is the SMILES notation for (2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine?
The canonical SMILES for (2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine is CCOc1cncc(C(N)c2ccc(F)c(F)c2Br)c1.
What is the InChIKey of (2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine?
The InChIKey is JKBKAGPMOUNIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N2O/c1-2-20-9-5-8(6-19-7-9)14(18)10-3-4-11(16)13(17)12(10)15/h3-7,14H,2,18H2,1H3.
What are the key properties of (2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine?
(2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine has a molecular weight of 343.17 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine is sourced from PubChem (CID 107538741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).