N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine

C16H21F2NO — CID 104805341

IUPACN-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCC#CCCOc1c(F)cc(CNCC(C)C)cc1F
InChIInChI=1S/C16H21F2NO/c1-4-5-6-7-20-16-14(17)8-13(9-15(16)18)11-19-10-12(2)3/h8-9,12,19H,6-7,10-11H2,1-3H3
InChIKeyGUJSJPBFQFGFMT-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.50
Rot. Bonds7

About N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine

N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine (PubChem CID 104805341) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine
PubChem CID104805341
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC NameN-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCC#CCCOc1c(F)cc(CNCC(C)C)cc1F
InChIInChI=1S/C16H21F2NO/c1-4-5-6-7-20-16-14(17)8-13(9-15(16)18)11-19-10-12(2)3/h8-9,12,19H,6-7,10-11H2,1-3H3
InChIKeyGUJSJPBFQFGFMT-UHFFFAOYSA-N
XLogP3.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine (CID 104805341) is N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine is CC#CCCOc1c(F)cc(CNCC(C)C)cc1F.
What is the InChIKey of N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is GUJSJPBFQFGFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-4-5-6-7-20-16-14(17)8-13(9-15(16)18)11-19-10-12(2)3/h8-9,12,19H,6-7,10-11H2,1-3H3.
What are the key properties of N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine?
N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 281.35 g/mol, XLogP of 3.50, 7 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-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 104805341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).