4-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline

C14H21F2NOS — CID 43673017

IUPAC4-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline
SMILESCOC(C)(C)CC(C)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H21F2NOS/c1-10(9-14(2,3)18-4)17-11-5-7-12(8-6-11)19-13(15)16/h5-8,10,13,17H,9H2,1-4H3
InChIKeyKLMTVGXDNAYWTE-UHFFFAOYSA-N
MW289.39 g/mol
LogP4.62
Rot. Bonds7

About 4-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline

4-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline (PubChem CID 43673017) has the molecular formula C14H21F2NOS and a molecular weight of 289.39 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline
PubChem CID43673017
Molecular FormulaC14H21F2NOS
Molecular Weight289.39 g/mol
Exact Mass289.13
IUPAC Name4-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline
SMILESCOC(C)(C)CC(C)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H21F2NOS/c1-10(9-14(2,3)18-4)17-11-5-7-12(8-6-11)19-13(15)16/h5-8,10,13,17H,9H2,1-4H3
InChIKeyKLMTVGXDNAYWTE-UHFFFAOYSA-N
XLogP4.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
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-(4-methoxy-4-methylpentan-2-yl)aniline?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline (CID 43673017) is 4-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline is COC(C)(C)CC(C)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The InChIKey is KLMTVGXDNAYWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NOS/c1-10(9-14(2,3)18-4)17-11-5-7-12(8-6-11)19-13(15)16/h5-8,10,13,17H,9H2,1-4H3.
What are the key properties of 4-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline?
4-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline has a molecular weight of 289.39 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline is sourced from PubChem (CID 43673017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).