3-(3-fluoro-4-methylsulfanylphenyl)-N,2,2-trimethylcyclobutan-1-amine

C14H20FNS — CID 81417077

IUPAC3-(3-fluoro-4-methylsulfanylphenyl)-N,2,2-trimethylcyclobutan-1-amine
SMILESCNC1CC(c2ccc(SC)c(F)c2)C1(C)C
InChIInChI=1S/C14H20FNS/c1-14(2)10(8-13(14)16-3)9-5-6-12(17-4)11(15)7-9/h5-7,10,13,16H,8H2,1-4H3
InChIKeyOSRDUNOCHNFUQS-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.65
Rot. Bonds3

About 3-(3-fluoro-4-methylsulfanylphenyl)-N,2,2-trimethylcyclobutan-1-amine

3-(3-fluoro-4-methylsulfanylphenyl)-N,2,2-trimethylcyclobutan-1-amine (PubChem CID 81417077) has the molecular formula C14H20FNS and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylsulfanylphenyl)-N,2,2-trimethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-fluoro-4-methylsulfanylphenyl)-N,2,2-trimethylcyclobutan-1-amine
PubChem CID81417077
Molecular FormulaC14H20FNS
Molecular Weight253.39 g/mol
Exact Mass253.13
IUPAC Name3-(3-fluoro-4-methylsulfanylphenyl)-N,2,2-trimethylcyclobutan-1-amine
SMILESCNC1CC(c2ccc(SC)c(F)c2)C1(C)C
InChIInChI=1S/C14H20FNS/c1-14(2)10(8-13(14)16-3)9-5-6-12(17-4)11(15)7-9/h5-7,10,13,16H,8H2,1-4H3
InChIKeyOSRDUNOCHNFUQS-UHFFFAOYSA-N
XLogP3.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylsulfanylphenyl)-N,2,2-trimethylcyclobutan-1-amine?
The IUPAC name of 3-(3-fluoro-4-methylsulfanylphenyl)-N,2,2-trimethylcyclobutan-1-amine (CID 81417077) is 3-(3-fluoro-4-methylsulfanylphenyl)-N,2,2-trimethylcyclobutan-1-amine.
What is the SMILES notation for 3-(3-fluoro-4-methylsulfanylphenyl)-N,2,2-trimethylcyclobutan-1-amine?
The canonical SMILES for 3-(3-fluoro-4-methylsulfanylphenyl)-N,2,2-trimethylcyclobutan-1-amine is CNC1CC(c2ccc(SC)c(F)c2)C1(C)C.
What is the InChIKey of 3-(3-fluoro-4-methylsulfanylphenyl)-N,2,2-trimethylcyclobutan-1-amine?
The InChIKey is OSRDUNOCHNFUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNS/c1-14(2)10(8-13(14)16-3)9-5-6-12(17-4)11(15)7-9/h5-7,10,13,16H,8H2,1-4H3.
What are the key properties of 3-(3-fluoro-4-methylsulfanylphenyl)-N,2,2-trimethylcyclobutan-1-amine?
3-(3-fluoro-4-methylsulfanylphenyl)-N,2,2-trimethylcyclobutan-1-amine has a molecular weight of 253.39 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylsulfanylphenyl)-N,2,2-trimethylcyclobutan-1-amine is sourced from PubChem (CID 81417077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).