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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Related Compounds

[2-(cyclopentylmethylsulfanylmethyl)-4-fluorophenyl]methanamine
CID 64765035
3-[2-(butylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 54970167
3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 63857052
N-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
CID 54968871
3-[5-fluoro-2-[(2-propylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 83046101
2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide
CID 60822472
3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 106924410
2-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-5-fluorobenzamide
CID 60822341
3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 62784135
3-[5-fluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]prop-2-yn-1-amine
CID 63865908
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]cycloheptanecarboxamide
CID 62589276
4-[2-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 62383929

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).