ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane

C16H28F3NOS — CID 143236210

IUPACethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane
SMILESCC.CCNC(C)Cc1cccc(C(F)(F)F)c1.CCSO
InChIInChI=1S/C12H16F3N.C2H6OS.C2H6/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;1-2-4-3;1-2/h4-6,8-9,16H,3,7H2,1-2H3;3H,2H2,1H3;1-2H3
InChIKeyOHUCBDCNBCSZPG-UHFFFAOYSA-N
MW339.47 g/mol
LogP5.48
Rot. Bonds5

About ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane

ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane (PubChem CID 143236210) has the molecular formula C16H28F3NOS and a molecular weight of 339.47 g/mol. Its IUPAC name is ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane.

Molecular Properties

Compound Nameethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane
PubChem CID143236210
Molecular FormulaC16H28F3NOS
Molecular Weight339.47 g/mol
Exact Mass339.18
IUPAC Nameethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane
SMILESCC.CCNC(C)Cc1cccc(C(F)(F)F)c1.CCSO
InChIInChI=1S/C12H16F3N.C2H6OS.C2H6/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;1-2-4-3;1-2/h4-6,8-9,16H,3,7H2,1-2H3;3H,2H2,1H3;1-2H3
InChIKeyOHUCBDCNBCSZPG-UHFFFAOYSA-N
XLogP5.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.47
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride
CID 87555857
benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride
CID 69335046
N-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 62600569
N-ethyl-1-propan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 65131790
N-ethyl-4-methyl-1-[3-(trifluoromethyl)phenyl]pent-3-en-2-amine
CID 79178623
acetic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
CID 23622748
(2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 42563452
N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride
CID 68804365
3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride
CID 3046408
N-ethyl-1-methoxy-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 62603541
(2S)-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 70500671
1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 65127657

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane?
The IUPAC name of ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane (CID 143236210) is ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane.
What is the SMILES notation for ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane?
The canonical SMILES for ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane is CC.CCNC(C)Cc1cccc(C(F)(F)F)c1.CCSO.
What is the InChIKey of ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane?
The InChIKey is OHUCBDCNBCSZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N.C2H6OS.C2H6/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;1-2-4-3;1-2/h4-6,8-9,16H,3,7H2,1-2H3;3H,2H2,1H3;1-2H3.
What are the key properties of ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane?
ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane has a molecular weight of 339.47 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane is sourced from PubChem (CID 143236210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).