2-(difluoromethylsulfanyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline

C15H22F2N2OS — CID 64533488

IUPAC2-(difluoromethylsulfanyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline
SMILESCC(C)N1CCOC(CNc2ccccc2SC(F)F)C1
InChIInChI=1S/C15H22F2N2OS/c1-11(2)19-7-8-20-12(10-19)9-18-13-5-3-4-6-14(13)21-15(16)17/h3-6,11-12,15,18H,7-10H2,1-2H3
InChIKeyORGBFAZIYPBDKG-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.52
Rot. Bonds6

About 2-(difluoromethylsulfanyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline

2-(difluoromethylsulfanyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline (PubChem CID 64533488) has the molecular formula C15H22F2N2OS and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline
PubChem CID64533488
Molecular FormulaC15H22F2N2OS
Molecular Weight316.42 g/mol
Exact Mass316.14
IUPAC Name2-(difluoromethylsulfanyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline
SMILESCC(C)N1CCOC(CNc2ccccc2SC(F)F)C1
InChIInChI=1S/C15H22F2N2OS/c1-11(2)19-7-8-20-12(10-19)9-18-13-5-3-4-6-14(13)21-15(16)17/h3-6,11-12,15,18H,7-10H2,1-2H3
InChIKeyORGBFAZIYPBDKG-UHFFFAOYSA-N
XLogP3.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline (CID 64533488) is 2-(difluoromethylsulfanyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline is CC(C)N1CCOC(CNc2ccccc2SC(F)F)C1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline?
The InChIKey is ORGBFAZIYPBDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2OS/c1-11(2)19-7-8-20-12(10-19)9-18-13-5-3-4-6-14(13)21-15(16)17/h3-6,11-12,15,18H,7-10H2,1-2H3.
What are the key properties of 2-(difluoromethylsulfanyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline?
2-(difluoromethylsulfanyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline has a molecular weight of 316.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]aniline is sourced from PubChem (CID 64533488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).