3-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]butan-1-amine

C17H18F3NS — CID 57028521

IUPAC3-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]butan-1-amine
SMILESCC(CCN)c1cccc(Sc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H18F3NS/c1-12(9-10-21)13-3-2-4-16(11-13)22-15-7-5-14(6-8-15)17(18,19)20/h2-8,11-12H,9-10,21H2,1H3
InChIKeyBOTCRTBTEVFPJB-UHFFFAOYSA-N
MW325.40 g/mol
LogP5.31
Rot. Bonds5

About 3-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]butan-1-amine

3-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]butan-1-amine (PubChem CID 57028521) has the molecular formula C17H18F3NS and a molecular weight of 325.40 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]butan-1-amine.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]butan-1-amine
PubChem CID57028521
Molecular FormulaC17H18F3NS
Molecular Weight325.40 g/mol
Exact Mass325.11
IUPAC Name3-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]butan-1-amine
SMILESCC(CCN)c1cccc(Sc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H18F3NS/c1-12(9-10-21)13-3-2-4-16(11-13)22-15-7-5-14(6-8-15)17(18,19)20/h2-8,11-12H,9-10,21H2,1H3
InChIKeyBOTCRTBTEVFPJB-UHFFFAOYSA-N
XLogP5.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.40
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]butan-1-amine?
The IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]butan-1-amine (CID 57028521) is 3-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]butan-1-amine.
What is the SMILES notation for 3-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]butan-1-amine?
The canonical SMILES for 3-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]butan-1-amine is CC(CCN)c1cccc(Sc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]butan-1-amine?
The InChIKey is BOTCRTBTEVFPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NS/c1-12(9-10-21)13-3-2-4-16(11-13)22-15-7-5-14(6-8-15)17(18,19)20/h2-8,11-12H,9-10,21H2,1H3.
What are the key properties of 3-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]butan-1-amine?
3-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]butan-1-amine has a molecular weight of 325.40 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]butan-1-amine is sourced from PubChem (CID 57028521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).