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

C18H18FNS — CID 62764872

IUPAC3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCc1cccc(CSCc2ccc(F)c(C#CCN)c2)c1
InChIInChI=1S/C18H18FNS/c1-14-4-2-5-15(10-14)12-21-13-16-7-8-18(19)17(11-16)6-3-9-20/h2,4-5,7-8,10-11H,9,12-13,20H2,1H3
InChIKeyZLZXZGKOKFZAHV-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.88
Rot. Bonds4

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

3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine (PubChem CID 62764872) has the molecular formula C18H18FNS and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine
PubChem CID62764872
Molecular FormulaC18H18FNS
Molecular Weight299.41 g/mol
Exact Mass299.11
IUPAC Name3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCc1cccc(CSCc2ccc(F)c(C#CCN)c2)c1
InChIInChI=1S/C18H18FNS/c1-14-4-2-5-15(10-14)12-21-13-16-7-8-18(19)17(11-16)6-3-9-20/h2,4-5,7-8,10-11H,9,12-13,20H2,1H3
InChIKeyZLZXZGKOKFZAHV-UHFFFAOYSA-N
XLogP3.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.88
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-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]methanamine
CID 107880544
3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 115383324
3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 62765557
3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 55226709
3-[5-[(2-chlorophenyl)methylsulfanylmethyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 103289440
N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
CID 54968872
4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 107906073
3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol
CID 54974432
5-[(3-methylphenyl)methylsulfanylmethyl]pyridin-2-amine
CID 62766078
trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide
CID 63703401
[4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
CID 55113124
1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-3-methylpiperidin-4-ol
CID 114681113

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine (CID 62764872) is 3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine is Cc1cccc(CSCc2ccc(F)c(C#CCN)c2)c1.
What is the InChIKey of 3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine?
The InChIKey is ZLZXZGKOKFZAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNS/c1-14-4-2-5-15(10-14)12-21-13-16-7-8-18(19)17(11-16)6-3-9-20/h2,4-5,7-8,10-11H,9,12-13,20H2,1H3.
What are the key properties of 3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine?
3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine has a molecular weight of 299.41 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 62764872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).