3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine

C15H12F2N2O — CID 82922857

IUPAC3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine
SMILESNCC#Cc1cncc(OCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C15H12F2N2O/c16-14-4-3-12(7-15(14)17)10-20-13-6-11(2-1-5-18)8-19-9-13/h3-4,6-9H,5,10,18H2
InChIKeyBXECCIQPGXTXAY-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.25
Rot. Bonds3

About 3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine

3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine (PubChem CID 82922857) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine
PubChem CID82922857
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine
SMILESNCC#Cc1cncc(OCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C15H12F2N2O/c16-14-4-3-12(7-15(14)17)10-20-13-6-11(2-1-5-18)8-19-9-13/h3-4,6-9H,5,10,18H2
InChIKeyBXECCIQPGXTXAY-UHFFFAOYSA-N
XLogP2.25
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 103040611
3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile
CID 107119193
3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine
CID 106868940
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol
CID 81326535
4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82914835
3-[5-(3-ethoxypropoxy)-3-pyridinyl]prop-2-yn-1-amine
CID 65180339
3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 55025222
3-[5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-pyridinyl]prop-2-yn-1-amine
CID 112591149
4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 82915423
2-bromo-5-[(3,4-difluorophenyl)methoxy]pyridine
CID 103695236
[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]methanamine
CID 82919254
3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
CID 54969909

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine (CID 82922857) is 3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine is NCC#Cc1cncc(OCc2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine?
The InChIKey is BXECCIQPGXTXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O/c16-14-4-3-12(7-15(14)17)10-20-13-6-11(2-1-5-18)8-19-9-13/h3-4,6-9H,5,10,18H2.
What are the key properties of 3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine?
3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine has a molecular weight of 274.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine is sourced from PubChem (CID 82922857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).