3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine

C16H20FNO — CID 81325530

IUPAC3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine
SMILESCC1CCCC(Oc2cc(F)cc(C#CCN)c2)C1
InChIInChI=1S/C16H20FNO/c1-12-4-2-6-15(8-12)19-16-10-13(5-3-7-18)9-14(17)11-16/h9-12,15H,2,4,6-8,18H2,1H3
InChIKeyIAMPIWGPLZXTND-UHFFFAOYSA-N
MW261.34 g/mol
LogP3.09
Rot. Bonds2

About 3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine

3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine (PubChem CID 81325530) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine
PubChem CID81325530
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine
SMILESCC1CCCC(Oc2cc(F)cc(C#CCN)c2)C1
InChIInChI=1S/C16H20FNO/c1-12-4-2-6-15(8-12)19-16-10-13(5-3-7-18)9-14(17)11-16/h9-12,15H,2,4,6-8,18H2,1H3
InChIKeyIAMPIWGPLZXTND-UHFFFAOYSA-N
XLogP3.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.09
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-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine (CID 81325530) is 3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine is CC1CCCC(Oc2cc(F)cc(C#CCN)c2)C1.
What is the InChIKey of 3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine?
The InChIKey is IAMPIWGPLZXTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO/c1-12-4-2-6-15(8-12)19-16-10-13(5-3-7-18)9-14(17)11-16/h9-12,15H,2,4,6-8,18H2,1H3.
What are the key properties of 3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine?
3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine has a molecular weight of 261.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 81325530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).