N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline

C13H18F3NS — CID 43691329

IUPACN-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCCC(C)CNc1ccccc1SCC(F)(F)F
InChIInChI=1S/C13H18F3NS/c1-3-10(2)8-17-11-6-4-5-7-12(11)18-9-13(14,15)16/h4-7,10,17H,3,8-9H2,1-2H3
InChIKeyIWTWMHAQADSTTE-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.80
Rot. Bonds6

About N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline

N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 43691329) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound NameN-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID43691329
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC NameN-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCCC(C)CNc1ccccc1SCC(F)(F)F
InChIInChI=1S/C13H18F3NS/c1-3-10(2)8-17-11-6-4-5-7-12(11)18-9-13(14,15)16/h4-7,10,17H,3,8-9H2,1-2H3
InChIKeyIWTWMHAQADSTTE-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline
CID 60927970
N-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63091072
N-(1,1-difluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 102868476
N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 102975645
N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 43426079
[4-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]phenyl]methanol
CID 110006470
N-(cyclopentylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63433063
N-[1-(5-bromothiophen-2-yl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63433281
N-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 62656528
1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 18741256
3-(ethylamino)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
CID 62839170
4-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide
CID 16615645

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline (CID 43691329) is N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline is CCC(C)CNc1ccccc1SCC(F)(F)F.
What is the InChIKey of N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is IWTWMHAQADSTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-3-10(2)8-17-11-6-4-5-7-12(11)18-9-13(14,15)16/h4-7,10,17H,3,8-9H2,1-2H3.
What are the key properties of N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 277.36 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 43691329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).