4-(difluoromethylsulfanyl)-N-(3-ethoxy-2,2-dimethylcyclobutyl)aniline

C15H21F2NOS — CID 64851708

IUPAC4-(difluoromethylsulfanyl)-N-(3-ethoxy-2,2-dimethylcyclobutyl)aniline
SMILESCCOC1CC(Nc2ccc(SC(F)F)cc2)C1(C)C
InChIInChI=1S/C15H21F2NOS/c1-4-19-13-9-12(15(13,2)3)18-10-5-7-11(8-6-10)20-14(16)17/h5-8,12-14,18H,4,9H2,1-3H3
InChIKeyKUJRRAHXLOKDTG-UHFFFAOYSA-N
MW301.40 g/mol
LogP4.62
Rot. Bonds6

About 4-(difluoromethylsulfanyl)-N-(3-ethoxy-2,2-dimethylcyclobutyl)aniline

4-(difluoromethylsulfanyl)-N-(3-ethoxy-2,2-dimethylcyclobutyl)aniline (PubChem CID 64851708) has the molecular formula C15H21F2NOS and a molecular weight of 301.40 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-(3-ethoxy-2,2-dimethylcyclobutyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-(3-ethoxy-2,2-dimethylcyclobutyl)aniline
PubChem CID64851708
Molecular FormulaC15H21F2NOS
Molecular Weight301.40 g/mol
Exact Mass301.13
IUPAC Name4-(difluoromethylsulfanyl)-N-(3-ethoxy-2,2-dimethylcyclobutyl)aniline
SMILESCCOC1CC(Nc2ccc(SC(F)F)cc2)C1(C)C
InChIInChI=1S/C15H21F2NOS/c1-4-19-13-9-12(15(13,2)3)18-10-5-7-11(8-6-10)20-14(16)17/h5-8,12-14,18H,4,9H2,1-3H3
InChIKeyKUJRRAHXLOKDTG-UHFFFAOYSA-N
XLogP4.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-(3-ethoxy-2,2-dimethylcyclobutyl)aniline?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-(3-ethoxy-2,2-dimethylcyclobutyl)aniline (CID 64851708) is 4-(difluoromethylsulfanyl)-N-(3-ethoxy-2,2-dimethylcyclobutyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-(3-ethoxy-2,2-dimethylcyclobutyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-(3-ethoxy-2,2-dimethylcyclobutyl)aniline is CCOC1CC(Nc2ccc(SC(F)F)cc2)C1(C)C.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-(3-ethoxy-2,2-dimethylcyclobutyl)aniline?
The InChIKey is KUJRRAHXLOKDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NOS/c1-4-19-13-9-12(15(13,2)3)18-10-5-7-11(8-6-10)20-14(16)17/h5-8,12-14,18H,4,9H2,1-3H3.
What are the key properties of 4-(difluoromethylsulfanyl)-N-(3-ethoxy-2,2-dimethylcyclobutyl)aniline?
4-(difluoromethylsulfanyl)-N-(3-ethoxy-2,2-dimethylcyclobutyl)aniline has a molecular weight of 301.40 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-(3-ethoxy-2,2-dimethylcyclobutyl)aniline is sourced from PubChem (CID 64851708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).