N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline

C13H16F3NOS — CID 82834612

IUPACN-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline
SMILESCC1CCC(CNc2ccccc2SC(F)(F)F)O1
InChIInChI=1S/C13H16F3NOS/c1-9-6-7-10(18-9)8-17-11-4-2-3-5-12(11)19-13(14,15)16/h2-5,9-10,17H,6-8H2,1H3
InChIKeyKUNSZFXDEOTJDM-UHFFFAOYSA-N
MW291.34 g/mol
LogP4.28
Rot. Bonds4

About N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline

N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline (PubChem CID 82834612) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline
PubChem CID82834612
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC NameN-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline
SMILESCC1CCC(CNc2ccccc2SC(F)(F)F)O1
InChIInChI=1S/C13H16F3NOS/c1-9-6-7-10(18-9)8-17-11-4-2-3-5-12(11)19-13(14,15)16/h2-5,9-10,17H,6-8H2,1H3
InChIKeyKUNSZFXDEOTJDM-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethoxy)aniline
CID 82833774
2-(ethoxymethyl)-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 82836648
2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline
CID 82834363
2,6-dibromo-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 107597405
N-[(5-methyloxolan-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 82834712
2,6-dimethyl-N-[(5-methyloxolan-2-yl)methyl]pyridin-3-amine
CID 82835678
3-methyl-4-[(5-methyloxolan-2-yl)methylamino]phenol
CID 82835467
2-methyl-N-[(5-methyloxolan-2-yl)methyl]-2-phenylpropan-1-amine
CID 82836262
3,3-dimethyl-N-[(5-methyloxolan-2-yl)methyl]-1-phenylbutan-1-amine
CID 82836542
N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 43676654
N-[(5-methyloxolan-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)aniline
CID 82834997
N-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline
CID 64762204

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline (CID 82834612) is N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline is CC1CCC(CNc2ccccc2SC(F)(F)F)O1.
What is the InChIKey of N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The InChIKey is KUNSZFXDEOTJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-9-6-7-10(18-9)8-17-11-4-2-3-5-12(11)19-13(14,15)16/h2-5,9-10,17H,6-8H2,1H3.
What are the key properties of N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline?
N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline has a molecular weight of 291.34 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 82834612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).