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

C14H20F3NS — CID 65132993

IUPAC1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCC(C)(C)SCC(N)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3NS/c1-13(2,3)19-9-12(18)8-10-5-4-6-11(7-10)14(15,16)17/h4-7,12H,8-9,18H2,1-3H3
InChIKeyBSVHUYNSWFORGG-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.11
Rot. Bonds4

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

1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 65132993) has the molecular formula C14H20F3NS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID65132993
Molecular FormulaC14H20F3NS
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC Name1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCC(C)(C)SCC(N)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3NS/c1-13(2,3)19-9-12(18)8-10-5-4-6-11(7-10)14(15,16)17/h4-7,12H,8-9,18H2,1-3H3
InChIKeyBSVHUYNSWFORGG-UHFFFAOYSA-N
XLogP4.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 55095731
(2S)-1,1,1-trifluoro-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 96706913
3-fluoro-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 105495790
1-(2,2,2-trifluoroethoxy)-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 103214868
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 38988975
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642
1-(2-iodopropyl)-3-(trifluoromethyl)benzene
CID 135032501
1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 65132270
[(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl] carbamate;hydrochloride
CID 86694778
1-(1-methylimidazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 79761514
1-(2-methylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 65422341

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of 1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine (CID 65132993) is 1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for 1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine is CC(C)(C)SCC(N)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is BSVHUYNSWFORGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NS/c1-13(2,3)19-9-12(18)8-10-5-4-6-11(7-10)14(15,16)17/h4-7,12H,8-9,18H2,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 291.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 65132993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).