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

C14H20F3NOS — CID 43676612

IUPACN-(4-methoxy-4-methylpentan-2-yl)-2-(trifluoromethylsulfanyl)aniline
SMILESCOC(C)(C)CC(C)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C14H20F3NOS/c1-10(9-13(2,3)19-4)18-11-7-5-6-8-12(11)20-14(15,16)17/h5-8,10,18H,9H2,1-4H3
InChIKeyLMHUGUSWGDDAIQ-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.91
Rot. Bonds6

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

N-(4-methoxy-4-methylpentan-2-yl)-2-(trifluoromethylsulfanyl)aniline (PubChem CID 43676612) 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)-2-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-(4-methoxy-4-methylpentan-2-yl)-2-(trifluoromethylsulfanyl)aniline
PubChem CID43676612
Molecular FormulaC14H20F3NOS
Molecular Weight307.38 g/mol
Exact Mass307.12
IUPAC NameN-(4-methoxy-4-methylpentan-2-yl)-2-(trifluoromethylsulfanyl)aniline
SMILESCOC(C)(C)CC(C)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C14H20F3NOS/c1-10(9-13(2,3)19-4)18-11-7-5-6-8-12(11)20-14(15,16)17/h5-8,10,18H,9H2,1-4H3
InChIKeyLMHUGUSWGDDAIQ-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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Related Compounds

2-ethyl-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 43147091
methyl 2-[(4-methoxy-4-methylpentan-2-yl)amino]benzoate
CID 43321970
methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate
CID 115352467
N-(4-methoxy-4-methylpentan-2-yl)quinolin-8-amine
CID 43146991
N-[1-(4-chlorophenyl)ethyl]-2-(trifluoromethylsulfanyl)aniline
CID 43676688
2-tert-butylsulfanyl-N-[2-(trifluoromethylsulfanyl)phenyl]acetamide
CID 78878752
N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 43676654
2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 62811459
1,2-bis(trifluoromethylsulfanyl)benzene
CID 90684724
3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide
CID 63679036
4-methoxy-4-methyl-N-[(1S)-1-phenylethyl]pentan-2-amine
CID 81351575
4-[(4-methoxy-4-methylpentan-2-yl)amino]phenol
CID 43742567

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-4-methylpentan-2-yl)-2-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-(4-methoxy-4-methylpentan-2-yl)-2-(trifluoromethylsulfanyl)aniline (CID 43676612) is N-(4-methoxy-4-methylpentan-2-yl)-2-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-(4-methoxy-4-methylpentan-2-yl)-2-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-(4-methoxy-4-methylpentan-2-yl)-2-(trifluoromethylsulfanyl)aniline is COC(C)(C)CC(C)Nc1ccccc1SC(F)(F)F.
What is the InChIKey of N-(4-methoxy-4-methylpentan-2-yl)-2-(trifluoromethylsulfanyl)aniline?
The InChIKey is LMHUGUSWGDDAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NOS/c1-10(9-13(2,3)19-4)18-11-7-5-6-8-12(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)-2-(trifluoromethylsulfanyl)aniline?
N-(4-methoxy-4-methylpentan-2-yl)-2-(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)-2-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 43676612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).