1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine

C14H20F3NOS — CID 65132270

IUPAC1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
SMILESCC(C)(C)SCC(N)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NOS/c1-13(2,3)20-9-11(18)8-10-4-6-12(7-5-10)19-14(15,16)17/h4-7,11H,8-9,18H2,1-3H3
InChIKeyTZYVUWDKNUYXSA-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.99
Rot. Bonds5

About 1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine

1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine (PubChem CID 65132270) has the molecular formula C14H20F3NOS and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
PubChem CID65132270
Molecular FormulaC14H20F3NOS
Molecular Weight307.38 g/mol
Exact Mass307.12
IUPAC Name1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
SMILESCC(C)(C)SCC(N)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NOS/c1-13(2,3)20-9-11(18)8-10-4-6-12(7-5-10)19-14(15,16)17/h4-7,11H,8-9,18H2,1-3H3
InChIKeyTZYVUWDKNUYXSA-UHFFFAOYSA-N
XLogP3.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[4-(trifluoromethoxy)phenyl]propan-1-ol
CID 64573058
1-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 62608696
1-propan-2-yloxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 105136604
4-methyl-5-[4-(trifluoromethoxy)phenyl]pentan-2-amine
CID 64718513
1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 79492941
1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 65132993
[3,3-dimethyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]hydrazine
CID 105296950
1-(2,2,3,3-tetramethylcyclopropyl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 115843444
[4-methoxy-4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]hydrazine
CID 103025250
1-(1-ethylcyclopentyl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 115843446
[1-ethylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]hydrazine
CID 105225207
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-amine;hydrochloride
CID 170889301

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine?
The IUPAC name of 1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine (CID 65132270) is 1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine is CC(C)(C)SCC(N)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine?
The InChIKey is TZYVUWDKNUYXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NOS/c1-13(2,3)20-9-11(18)8-10-4-6-12(7-5-10)19-14(15,16)17/h4-7,11H,8-9,18H2,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine?
1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine has a molecular weight of 307.38 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 65132270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).