3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine

C14H13FN2OS — CID 106924410

IUPAC3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCc1coc(SCc2ccc(F)cc2C#CCN)n1
InChIInChI=1S/C14H13FN2OS/c1-10-8-18-14(17-10)19-9-12-4-5-13(15)7-11(12)3-2-6-16/h4-5,7-8H,6,9,16H2,1H3
InChIKeyUNNDEFORSNWMJO-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.72
Rot. Bonds3

About 3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine

3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine (PubChem CID 106924410) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
PubChem CID106924410
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCc1coc(SCc2ccc(F)cc2C#CCN)n1
InChIInChI=1S/C14H13FN2OS/c1-10-8-18-14(17-10)19-9-12-4-5-13(15)7-11(12)3-2-6-16/h4-5,7-8H,6,9,16H2,1H3
InChIKeyUNNDEFORSNWMJO-UHFFFAOYSA-N
XLogP2.72
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 106924414
3-[2-(butylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 54970167
2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 103520188
3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 63857052
3-[2-(cyclopentylmethylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 63120077
3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63648388
N-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
CID 54968871
methyl 2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoate
CID 103520248
3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 107170200
3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 62784135
3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 115383344
3-[5-fluoro-2-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine
CID 54970107

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine (CID 106924410) is 3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine is Cc1coc(SCc2ccc(F)cc2C#CCN)n1.
What is the InChIKey of 3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The InChIKey is UNNDEFORSNWMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c1-10-8-18-14(17-10)19-9-12-4-5-13(15)7-11(12)3-2-6-16/h4-5,7-8H,6,9,16H2,1H3.
What are the key properties of 3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine has a molecular weight of 276.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 106924410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).