3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline

C13H18FNS — CID 115929407

IUPAC3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NC(C)C2(C)CC2)cc1F
InChIInChI=1S/C13H18FNS/c1-9(13(2)6-7-13)15-10-4-5-12(16-3)11(14)8-10/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyDONDAWBCHOVYFM-UHFFFAOYSA-N
MW239.36 g/mol
LogP4.15
Rot. Bonds4

About 3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline

3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline (PubChem CID 115929407) has the molecular formula C13H18FNS and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline.

Molecular Properties

Compound Name3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline
PubChem CID115929407
Molecular FormulaC13H18FNS
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC Name3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NC(C)C2(C)CC2)cc1F
InChIInChI=1S/C13H18FNS/c1-9(13(2)6-7-13)15-10-4-5-12(16-3)11(14)8-10/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyDONDAWBCHOVYFM-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline?
The IUPAC name of 3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline (CID 115929407) is 3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline.
What is the SMILES notation for 3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline?
The canonical SMILES for 3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline is CSc1ccc(NC(C)C2(C)CC2)cc1F.
What is the InChIKey of 3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline?
The InChIKey is DONDAWBCHOVYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNS/c1-9(13(2)6-7-13)15-10-4-5-12(16-3)11(14)8-10/h4-5,8-9,15H,6-7H2,1-3H3.
What are the key properties of 3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline?
3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline has a molecular weight of 239.36 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline is sourced from PubChem (CID 115929407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).