3-[5-(butan-2-yloxymethyl)-2-fluorophenyl]prop-2-yn-1-amine

C14H18FNO — CID 54969622

IUPAC3-[5-(butan-2-yloxymethyl)-2-fluorophenyl]prop-2-yn-1-amine
SMILESCCC(C)OCc1ccc(F)c(C#CCN)c1
InChIInChI=1S/C14H18FNO/c1-3-11(2)17-10-12-6-7-14(15)13(9-12)5-4-8-16/h6-7,9,11H,3,8,10,16H2,1-2H3
InChIKeyHWYVZRWAIXCYFM-UHFFFAOYSA-N
MW235.30 g/mol
LogP2.45
Rot. Bonds4

About 3-[5-(butan-2-yloxymethyl)-2-fluorophenyl]prop-2-yn-1-amine

3-[5-(butan-2-yloxymethyl)-2-fluorophenyl]prop-2-yn-1-amine (PubChem CID 54969622) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-[5-(butan-2-yloxymethyl)-2-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-(butan-2-yloxymethyl)-2-fluorophenyl]prop-2-yn-1-amine
PubChem CID54969622
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name3-[5-(butan-2-yloxymethyl)-2-fluorophenyl]prop-2-yn-1-amine
SMILESCCC(C)OCc1ccc(F)c(C#CCN)c1
InChIInChI=1S/C14H18FNO/c1-3-11(2)17-10-12-6-7-14(15)13(9-12)5-4-8-16/h6-7,9,11H,3,8,10,16H2,1-2H3
InChIKeyHWYVZRWAIXCYFM-UHFFFAOYSA-N
XLogP2.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(butan-2-yloxymethyl)-2-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-(butan-2-yloxymethyl)-2-fluorophenyl]prop-2-yn-1-amine (CID 54969622) is 3-[5-(butan-2-yloxymethyl)-2-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-(butan-2-yloxymethyl)-2-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-(butan-2-yloxymethyl)-2-fluorophenyl]prop-2-yn-1-amine is CCC(C)OCc1ccc(F)c(C#CCN)c1.
What is the InChIKey of 3-[5-(butan-2-yloxymethyl)-2-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is HWYVZRWAIXCYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-3-11(2)17-10-12-6-7-14(15)13(9-12)5-4-8-16/h6-7,9,11H,3,8,10,16H2,1-2H3.
What are the key properties of 3-[5-(butan-2-yloxymethyl)-2-fluorophenyl]prop-2-yn-1-amine?
3-[5-(butan-2-yloxymethyl)-2-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 235.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(butan-2-yloxymethyl)-2-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54969622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).