ethane;(Z)-3,4,4-trifluoro-N,N-dimethyl-4-phenylsulfanylbut-2-en-1-amine

C14H20F3NS — CID 167645070

IUPACethane;(Z)-3,4,4-trifluoro-N,N-dimethyl-4-phenylsulfanylbut-2-en-1-amine
SMILESCC.CN(C)C/C=C(\F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C12H14F3NS.C2H6/c1-16(2)9-8-11(13)12(14,15)17-10-6-4-3-5-7-10;1-2/h3-8H,9H2,1-2H3;1-2H3/b11-8-;
InChIKeyPTAZZENEISNGSB-MKFZHGHUSA-N
MW291.38 g/mol
LogP4.81
Rot. Bonds5

About ethane;(Z)-3,4,4-trifluoro-N,N-dimethyl-4-phenylsulfanylbut-2-en-1-amine

ethane;(Z)-3,4,4-trifluoro-N,N-dimethyl-4-phenylsulfanylbut-2-en-1-amine (PubChem CID 167645070) has the molecular formula C14H20F3NS and a molecular weight of 291.38 g/mol. Its IUPAC name is ethane;(Z)-3,4,4-trifluoro-N,N-dimethyl-4-phenylsulfanylbut-2-en-1-amine.

Molecular Properties

Compound Nameethane;(Z)-3,4,4-trifluoro-N,N-dimethyl-4-phenylsulfanylbut-2-en-1-amine
PubChem CID167645070
Molecular FormulaC14H20F3NS
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC Nameethane;(Z)-3,4,4-trifluoro-N,N-dimethyl-4-phenylsulfanylbut-2-en-1-amine
SMILESCC.CN(C)C/C=C(\F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C12H14F3NS.C2H6/c1-16(2)9-8-11(13)12(14,15)17-10-6-4-3-5-7-10;1-2/h3-8H,9H2,1-2H3;1-2H3/b11-8-;
InChIKeyPTAZZENEISNGSB-MKFZHGHUSA-N
XLogP4.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-3,4,4-trifluoro-N,N-dimethyl-4-phenylsulfanylbut-2-en-1-amine?
The IUPAC name of ethane;(Z)-3,4,4-trifluoro-N,N-dimethyl-4-phenylsulfanylbut-2-en-1-amine (CID 167645070) is ethane;(Z)-3,4,4-trifluoro-N,N-dimethyl-4-phenylsulfanylbut-2-en-1-amine.
What is the SMILES notation for ethane;(Z)-3,4,4-trifluoro-N,N-dimethyl-4-phenylsulfanylbut-2-en-1-amine?
The canonical SMILES for ethane;(Z)-3,4,4-trifluoro-N,N-dimethyl-4-phenylsulfanylbut-2-en-1-amine is CC.CN(C)C/C=C(\F)C(F)(F)Sc1ccccc1.
What is the InChIKey of ethane;(Z)-3,4,4-trifluoro-N,N-dimethyl-4-phenylsulfanylbut-2-en-1-amine?
The InChIKey is PTAZZENEISNGSB-MKFZHGHUSA-N. The full InChI is InChI=1S/C12H14F3NS.C2H6/c1-16(2)9-8-11(13)12(14,15)17-10-6-4-3-5-7-10;1-2/h3-8H,9H2,1-2H3;1-2H3/b11-8-;.
What are the key properties of ethane;(Z)-3,4,4-trifluoro-N,N-dimethyl-4-phenylsulfanylbut-2-en-1-amine?
ethane;(Z)-3,4,4-trifluoro-N,N-dimethyl-4-phenylsulfanylbut-2-en-1-amine has a molecular weight of 291.38 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-3,4,4-trifluoro-N,N-dimethyl-4-phenylsulfanylbut-2-en-1-amine is sourced from PubChem (CID 167645070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).