3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine

C14H18FNOS — CID 63857052

IUPAC3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESCOCCCSCc1ccc(F)cc1C#CCN
InChIInChI=1S/C14H18FNOS/c1-17-8-3-9-18-11-13-5-6-14(15)10-12(13)4-2-7-16/h5-6,10H,3,7-9,11,16H2,1H3
InChIKeyPURHFLYYVUMEGQ-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.41
Rot. Bonds6

About 3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine

3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine (PubChem CID 63857052) has the molecular formula C14H18FNOS and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine
PubChem CID63857052
Molecular FormulaC14H18FNOS
Molecular Weight267.37 g/mol
Exact Mass267.11
IUPAC Name3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESCOCCCSCc1ccc(F)cc1C#CCN
InChIInChI=1S/C14H18FNOS/c1-17-8-3-9-18-11-13-5-6-14(15)10-12(13)4-2-7-16/h5-6,10H,3,7-9,11,16H2,1H3
InChIKeyPURHFLYYVUMEGQ-UHFFFAOYSA-N
XLogP2.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(butylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 54970167
3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 63856873
3-[2-(cyclopentylmethylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 63120077
3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 66226956
3-[5-fluoro-2-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine
CID 54970107
3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 106924410
3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63648388
2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile
CID 63289453
3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 62784135
3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 54970018
5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile
CID 66128937
N-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
CID 54968871

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine (CID 63857052) is 3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine is COCCCSCc1ccc(F)cc1C#CCN.
What is the InChIKey of 3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is PURHFLYYVUMEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNOS/c1-17-8-3-9-18-11-13-5-6-14(15)10-12(13)4-2-7-16/h5-6,10H,3,7-9,11,16H2,1H3.
What are the key properties of 3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 267.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 63857052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).