4-(difluoromethylsulfanyl)-N-(4-phenylbutan-2-yl)aniline

C17H19F2NS — CID 43673134

IUPAC4-(difluoromethylsulfanyl)-N-(4-phenylbutan-2-yl)aniline
SMILESCC(CCc1ccccc1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H19F2NS/c1-13(7-8-14-5-3-2-4-6-14)20-15-9-11-16(12-10-15)21-17(18)19/h2-6,9-13,17,20H,7-8H2,1H3
InChIKeyJZVXFIAKLPOHEL-UHFFFAOYSA-N
MW307.41 g/mol
LogP5.43
Rot. Bonds7

About 4-(difluoromethylsulfanyl)-N-(4-phenylbutan-2-yl)aniline

4-(difluoromethylsulfanyl)-N-(4-phenylbutan-2-yl)aniline (PubChem CID 43673134) has the molecular formula C17H19F2NS and a molecular weight of 307.41 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-(4-phenylbutan-2-yl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-(4-phenylbutan-2-yl)aniline
PubChem CID43673134
Molecular FormulaC17H19F2NS
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name4-(difluoromethylsulfanyl)-N-(4-phenylbutan-2-yl)aniline
SMILESCC(CCc1ccccc1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H19F2NS/c1-13(7-8-14-5-3-2-4-6-14)20-15-9-11-16(12-10-15)21-17(18)19/h2-6,9-13,17,20H,7-8H2,1H3
InChIKeyJZVXFIAKLPOHEL-UHFFFAOYSA-N
XLogP5.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.41
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-(4-phenylbutan-2-yl)aniline?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-(4-phenylbutan-2-yl)aniline (CID 43673134) is 4-(difluoromethylsulfanyl)-N-(4-phenylbutan-2-yl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-(4-phenylbutan-2-yl)aniline?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-(4-phenylbutan-2-yl)aniline is CC(CCc1ccccc1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-(4-phenylbutan-2-yl)aniline?
The InChIKey is JZVXFIAKLPOHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NS/c1-13(7-8-14-5-3-2-4-6-14)20-15-9-11-16(12-10-15)21-17(18)19/h2-6,9-13,17,20H,7-8H2,1H3.
What are the key properties of 4-(difluoromethylsulfanyl)-N-(4-phenylbutan-2-yl)aniline?
4-(difluoromethylsulfanyl)-N-(4-phenylbutan-2-yl)aniline has a molecular weight of 307.41 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-(4-phenylbutan-2-yl)aniline is sourced from PubChem (CID 43673134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).