3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine

C14H18FNS — CID 54970014

IUPAC3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine
SMILESCC(C)(C)SCc1ccc(C#CCN)cc1F
InChIInChI=1S/C14H18FNS/c1-14(2,3)17-10-12-7-6-11(5-4-8-16)9-13(12)15/h6-7,9H,8,10,16H2,1-3H3
InChIKeyKHSHAQFVFIPIPQ-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.17
Rot. Bonds2

About 3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine

3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine (PubChem CID 54970014) has the molecular formula C14H18FNS and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine
PubChem CID54970014
Molecular FormulaC14H18FNS
Molecular Weight251.37 g/mol
Exact Mass251.11
IUPAC Name3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine
SMILESCC(C)(C)SCc1ccc(C#CCN)cc1F
InChIInChI=1S/C14H18FNS/c1-14(2,3)17-10-12-7-6-11(5-4-8-16)9-13(12)15/h6-7,9H,8,10,16H2,1-3H3
InChIKeyKHSHAQFVFIPIPQ-UHFFFAOYSA-N
XLogP3.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.17
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

3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine
CID 54969911
3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 104603637
3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine
CID 62403587
3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 54969826
3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54968969
3-(3-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60799775
N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine
CID 54969217
3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 54970210
3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine
CID 82954541
3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
CID 106448594
3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine
CID 103404213
3-[4-(aminomethyl)-3-fluorophenyl]prop-2-yn-1-ol
CID 169485026

Frequently Asked Questions

What is the IUPAC name of 3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine (CID 54970014) is 3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine is CC(C)(C)SCc1ccc(C#CCN)cc1F.
What is the InChIKey of 3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is KHSHAQFVFIPIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNS/c1-14(2,3)17-10-12-7-6-11(5-4-8-16)9-13(12)15/h6-7,9H,8,10,16H2,1-3H3.
What are the key properties of 3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine?
3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 251.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54970014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).