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

C16H20FNS — CID 63120077

IUPAC3-[2-(cyclopentylmethylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)ccc1CSCC1CCCC1
InChIInChI=1S/C16H20FNS/c17-16-8-7-15(14(10-16)6-3-9-18)12-19-11-13-4-1-2-5-13/h7-8,10,13H,1-2,4-5,9,11-12,18H2
InChIKeyBQRNYRUWSCTGOK-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.56
Rot. Bonds4

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

3-[2-(cyclopentylmethylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 63120077) has the molecular formula C16H20FNS and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[2-(cyclopentylmethylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-(cyclopentylmethylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID63120077
Molecular FormulaC16H20FNS
Molecular Weight277.41 g/mol
Exact Mass277.13
IUPAC Name3-[2-(cyclopentylmethylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)ccc1CSCC1CCCC1
InChIInChI=1S/C16H20FNS/c17-16-8-7-15(14(10-16)6-3-9-18)12-19-11-13-4-1-2-5-13/h7-8,10,13H,1-2,4-5,9,11-12,18H2
InChIKeyBQRNYRUWSCTGOK-UHFFFAOYSA-N
XLogP3.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.56
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-[2-(cyclopentylmethylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-(cyclopentylmethylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine (CID 63120077) is 3-[2-(cyclopentylmethylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-(cyclopentylmethylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-(cyclopentylmethylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine is NCC#Cc1cc(F)ccc1CSCC1CCCC1.
What is the InChIKey of 3-[2-(cyclopentylmethylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is BQRNYRUWSCTGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNS/c17-16-8-7-15(14(10-16)6-3-9-18)12-19-11-13-4-1-2-5-13/h7-8,10,13H,1-2,4-5,9,11-12,18H2.
What are the key properties of 3-[2-(cyclopentylmethylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine?
3-[2-(cyclopentylmethylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 277.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopentylmethylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 63120077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).