N-[(3,5-difluoro-4-pyridinyl)methyl]propan-1-amine

C9H12F2N2 — CID 165463336

IUPACN-[(3,5-difluoro-4-pyridinyl)methyl]propan-1-amine
SMILESCCCNCc1c(F)cncc1F
InChIInChI=1S/C9H12F2N2/c1-2-3-12-4-7-8(10)5-13-6-9(7)11/h5-6,12H,2-4H2,1H3
InChIKeyZPDBNHJWFZRGJR-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.86
Rot. Bonds4

About N-[(3,5-difluoro-4-pyridinyl)methyl]propan-1-amine

N-[(3,5-difluoro-4-pyridinyl)methyl]propan-1-amine (PubChem CID 165463336) has the molecular formula C9H12F2N2 and a molecular weight of 186.21 g/mol. Its IUPAC name is N-[(3,5-difluoro-4-pyridinyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3,5-difluoro-4-pyridinyl)methyl]propan-1-amine
PubChem CID165463336
Molecular FormulaC9H12F2N2
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC NameN-[(3,5-difluoro-4-pyridinyl)methyl]propan-1-amine
SMILESCCCNCc1c(F)cncc1F
InChIInChI=1S/C9H12F2N2/c1-2-3-12-4-7-8(10)5-13-6-9(7)11/h5-6,12H,2-4H2,1H3
InChIKeyZPDBNHJWFZRGJR-UHFFFAOYSA-N
XLogP1.86
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluoro-4-pyridinyl)methyl]propan-1-amine?
The IUPAC name of N-[(3,5-difluoro-4-pyridinyl)methyl]propan-1-amine (CID 165463336) is N-[(3,5-difluoro-4-pyridinyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3,5-difluoro-4-pyridinyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3,5-difluoro-4-pyridinyl)methyl]propan-1-amine is CCCNCc1c(F)cncc1F.
What is the InChIKey of N-[(3,5-difluoro-4-pyridinyl)methyl]propan-1-amine?
The InChIKey is ZPDBNHJWFZRGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2/c1-2-3-12-4-7-8(10)5-13-6-9(7)11/h5-6,12H,2-4H2,1H3.
What are the key properties of N-[(3,5-difluoro-4-pyridinyl)methyl]propan-1-amine?
N-[(3,5-difluoro-4-pyridinyl)methyl]propan-1-amine has a molecular weight of 186.21 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluoro-4-pyridinyl)methyl]propan-1-amine is sourced from PubChem (CID 165463336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).