N-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine

C15H22F3NOS — CID 65131725

IUPACN-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
SMILESCCNC(CSC(C)C)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NOS/c1-4-19-13(10-21-11(2)3)9-12-5-7-14(8-6-12)20-15(16,17)18/h5-8,11,13,19H,4,9-10H2,1-3H3
InChIKeyXKQAFBGMSGOQEW-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.25
Rot. Bonds8

About N-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine

N-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine (PubChem CID 65131725) has the molecular formula C15H22F3NOS and a molecular weight of 321.41 g/mol. Its IUPAC name is N-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
PubChem CID65131725
Molecular FormulaC15H22F3NOS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC NameN-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
SMILESCCNC(CSC(C)C)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NOS/c1-4-19-13(10-21-11(2)3)9-12-5-7-14(8-6-12)20-15(16,17)18/h5-8,11,13,19H,4,9-10H2,1-3H3
InChIKeyXKQAFBGMSGOQEW-UHFFFAOYSA-N
XLogP4.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-ethylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]hydrazine
CID 105225207
N-ethyl-1-propan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 65131790
N-ethyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 24697408
3-methyl-N-propyl-4-[4-(trifluoromethoxy)phenyl]butan-2-amine
CID 60995873
N-ethyl-4-(4-methoxyphenyl)-1-propan-2-ylsulfanylbutan-2-amine
CID 65445532
1-(3,5-dimethylphenyl)-N-ethyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65132239
5,5,5-trifluoro-N-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-amine
CID 79954567
3-methoxy-N-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-amine
CID 79616456
1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene
CID 66048084
N-ethyl-1-(5-ethylthiophen-2-yl)-3-propan-2-ylsulfanylpropan-2-amine
CID 65132130
N-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine
CID 105136599
N-ethyl-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 114980102

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine?
The IUPAC name of N-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine (CID 65131725) is N-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine.
What is the SMILES notation for N-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine?
The canonical SMILES for N-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine is CCNC(CSC(C)C)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine?
The InChIKey is XKQAFBGMSGOQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NOS/c1-4-19-13(10-21-11(2)3)9-12-5-7-14(8-6-12)20-15(16,17)18/h5-8,11,13,19H,4,9-10H2,1-3H3.
What are the key properties of N-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine?
N-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine has a molecular weight of 321.41 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 65131725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).