N-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline

C12H16F3NS — CID 43720527

IUPACN-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline
SMILESCCC(CC)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NS/c1-3-9(4-2)16-10-5-7-11(8-6-10)17-12(13,14)15/h5-9,16H,3-4H2,1-2H3
InChIKeyOJCWEFJIIBHSFB-UHFFFAOYSA-N
MW263.33 g/mol
LogP4.90
Rot. Bonds5

About N-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline

N-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline (PubChem CID 43720527) has the molecular formula C12H16F3NS and a molecular weight of 263.33 g/mol. Its IUPAC name is N-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline
PubChem CID43720527
Molecular FormulaC12H16F3NS
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC NameN-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline
SMILESCCC(CC)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NS/c1-3-9(4-2)16-10-5-7-11(8-6-10)17-12(13,14)15/h5-9,16H,3-4H2,1-2H3
InChIKeyOJCWEFJIIBHSFB-UHFFFAOYSA-N
XLogP4.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline (CID 43720527) is N-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline is CCC(CC)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is OJCWEFJIIBHSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS/c1-3-9(4-2)16-10-5-7-11(8-6-10)17-12(13,14)15/h5-9,16H,3-4H2,1-2H3.
What are the key properties of N-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline?
N-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 263.33 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-3-yl-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 43720527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).