N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]oxan-4-amine

C13H16F3NOS — CID 43609794

IUPACN-[[4-(trifluoromethylsulfanyl)phenyl]methyl]oxan-4-amine
SMILESFC(F)(F)Sc1ccc(CNC2CCOCC2)cc1
InChIInChI=1S/C13H16F3NOS/c14-13(15,16)19-12-3-1-10(2-4-12)9-17-11-5-7-18-8-6-11/h1-4,11,17H,5-9H2
InChIKeyDMPLLVKMSICWDQ-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.57
Rot. Bonds4

About N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]oxan-4-amine

N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]oxan-4-amine (PubChem CID 43609794) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[4-(trifluoromethylsulfanyl)phenyl]methyl]oxan-4-amine
PubChem CID43609794
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC NameN-[[4-(trifluoromethylsulfanyl)phenyl]methyl]oxan-4-amine
SMILESFC(F)(F)Sc1ccc(CNC2CCOCC2)cc1
InChIInChI=1S/C13H16F3NOS/c14-13(15,16)19-12-3-1-10(2-4-12)9-17-11-5-7-18-8-6-11/h1-4,11,17H,5-9H2
InChIKeyDMPLLVKMSICWDQ-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]oxan-4-amine?
The IUPAC name of N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]oxan-4-amine (CID 43609794) is N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]oxan-4-amine?
The canonical SMILES for N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]oxan-4-amine is FC(F)(F)Sc1ccc(CNC2CCOCC2)cc1.
What is the InChIKey of N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]oxan-4-amine?
The InChIKey is DMPLLVKMSICWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c14-13(15,16)19-12-3-1-10(2-4-12)9-17-11-5-7-18-8-6-11/h1-4,11,17H,5-9H2.
What are the key properties of N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]oxan-4-amine?
N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]oxan-4-amine has a molecular weight of 291.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]oxan-4-amine is sourced from PubChem (CID 43609794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).