N-[1-(azepan-2-yl)propan-2-yl]-2-(difluoromethylsulfanyl)aniline

C16H24F2N2S — CID 79540761

IUPACN-[1-(azepan-2-yl)propan-2-yl]-2-(difluoromethylsulfanyl)aniline
SMILESCC(CC1CCCCCN1)Nc1ccccc1SC(F)F
InChIInChI=1S/C16H24F2N2S/c1-12(11-13-7-3-2-6-10-19-13)20-14-8-4-5-9-15(14)21-16(17)18/h4-5,8-9,12-13,16,19-20H,2-3,6-7,10-11H2,1H3
InChIKeyXVOVDMMXJXZAAR-UHFFFAOYSA-N
MW314.44 g/mol
LogP4.72
Rot. Bonds6

About N-[1-(azepan-2-yl)propan-2-yl]-2-(difluoromethylsulfanyl)aniline

N-[1-(azepan-2-yl)propan-2-yl]-2-(difluoromethylsulfanyl)aniline (PubChem CID 79540761) has the molecular formula C16H24F2N2S and a molecular weight of 314.44 g/mol. Its IUPAC name is N-[1-(azepan-2-yl)propan-2-yl]-2-(difluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[1-(azepan-2-yl)propan-2-yl]-2-(difluoromethylsulfanyl)aniline
PubChem CID79540761
Molecular FormulaC16H24F2N2S
Molecular Weight314.44 g/mol
Exact Mass314.16
IUPAC NameN-[1-(azepan-2-yl)propan-2-yl]-2-(difluoromethylsulfanyl)aniline
SMILESCC(CC1CCCCCN1)Nc1ccccc1SC(F)F
InChIInChI=1S/C16H24F2N2S/c1-12(11-13-7-3-2-6-10-19-13)20-14-8-4-5-9-15(14)21-16(17)18/h4-5,8-9,12-13,16,19-20H,2-3,6-7,10-11H2,1H3
InChIKeyXVOVDMMXJXZAAR-UHFFFAOYSA-N
XLogP4.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79548792
N-[1-(azepan-2-yl)propan-2-yl]naphthalen-1-amine
CID 79540649
1-[2-[1-(azepan-2-yl)propan-2-ylamino]phenyl]ethanol
CID 79560809
N-[1-(azepan-2-yl)propan-2-yl]-2-(methoxymethyl)aniline
CID 79559708
N-[1-(azepan-2-yl)propan-2-yl]-3-chloro-2-fluoroaniline
CID 79560372
2-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540004
N-[1-(azepan-2-yl)propan-2-yl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 79540760
2-(2-methylpropoxy)-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79539102
N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline
CID 107788121
2-methyl-6-(1-piperidin-2-ylpropan-2-ylamino)benzonitrile
CID 107803271
N-(1-piperidin-2-ylpropan-2-yl)quinolin-8-amine
CID 79549224
4-bromo-2-fluoro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79549522

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-2-yl)propan-2-yl]-2-(difluoromethylsulfanyl)aniline?
The IUPAC name of N-[1-(azepan-2-yl)propan-2-yl]-2-(difluoromethylsulfanyl)aniline (CID 79540761) is N-[1-(azepan-2-yl)propan-2-yl]-2-(difluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[1-(azepan-2-yl)propan-2-yl]-2-(difluoromethylsulfanyl)aniline?
The canonical SMILES for N-[1-(azepan-2-yl)propan-2-yl]-2-(difluoromethylsulfanyl)aniline is CC(CC1CCCCCN1)Nc1ccccc1SC(F)F.
What is the InChIKey of N-[1-(azepan-2-yl)propan-2-yl]-2-(difluoromethylsulfanyl)aniline?
The InChIKey is XVOVDMMXJXZAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2S/c1-12(11-13-7-3-2-6-10-19-13)20-14-8-4-5-9-15(14)21-16(17)18/h4-5,8-9,12-13,16,19-20H,2-3,6-7,10-11H2,1H3.
What are the key properties of N-[1-(azepan-2-yl)propan-2-yl]-2-(difluoromethylsulfanyl)aniline?
N-[1-(azepan-2-yl)propan-2-yl]-2-(difluoromethylsulfanyl)aniline has a molecular weight of 314.44 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-2-yl)propan-2-yl]-2-(difluoromethylsulfanyl)aniline is sourced from PubChem (CID 79540761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).