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

C14H20F3NOS — CID 43720447

IUPACN-(4-methoxy-4-methylpentan-2-yl)-4-(trifluoromethylsulfanyl)aniline
SMILESCOC(C)(C)CC(C)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NOS/c1-10(9-13(2,3)19-4)18-11-5-7-12(8-6-11)20-14(15,16)17/h5-8,10,18H,9H2,1-4H3
InChIKeyIPVKFQJXZGGFMH-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.91
Rot. Bonds6

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

N-(4-methoxy-4-methylpentan-2-yl)-4-(trifluoromethylsulfanyl)aniline (PubChem CID 43720447) has the molecular formula C14H20F3NOS and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(4-methoxy-4-methylpentan-2-yl)-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-(4-methoxy-4-methylpentan-2-yl)-4-(trifluoromethylsulfanyl)aniline
PubChem CID43720447
Molecular FormulaC14H20F3NOS
Molecular Weight307.38 g/mol
Exact Mass307.12
IUPAC NameN-(4-methoxy-4-methylpentan-2-yl)-4-(trifluoromethylsulfanyl)aniline
SMILESCOC(C)(C)CC(C)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NOS/c1-10(9-13(2,3)19-4)18-11-5-7-12(8-6-11)20-14(15,16)17/h5-8,10,18H,9H2,1-4H3
InChIKeyIPVKFQJXZGGFMH-UHFFFAOYSA-N
XLogP4.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-4-methylpentan-2-yl)-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-(4-methoxy-4-methylpentan-2-yl)-4-(trifluoromethylsulfanyl)aniline (CID 43720447) is N-(4-methoxy-4-methylpentan-2-yl)-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-(4-methoxy-4-methylpentan-2-yl)-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-(4-methoxy-4-methylpentan-2-yl)-4-(trifluoromethylsulfanyl)aniline is COC(C)(C)CC(C)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-(4-methoxy-4-methylpentan-2-yl)-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is IPVKFQJXZGGFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NOS/c1-10(9-13(2,3)19-4)18-11-5-7-12(8-6-11)20-14(15,16)17/h5-8,10,18H,9H2,1-4H3.
What are the key properties of N-(4-methoxy-4-methylpentan-2-yl)-4-(trifluoromethylsulfanyl)aniline?
N-(4-methoxy-4-methylpentan-2-yl)-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 307.38 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-4-methylpentan-2-yl)-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 43720447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).