(Z)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-fluorobut-2-en-1-amine

C12H10F7NO2S — CID 146317710

IUPAC(Z)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-fluorobut-2-en-1-amine
SMILESNC/C=C(\F)CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F7NO2S/c13-9(1-2-20)6-23(21,22)10-4-7(11(14,15)16)3-8(5-10)12(17,18)19/h1,3-5H,2,6,20H2/b9-1-
InChIKeyDUNABOHCMJQXOP-OQYWKCLKSA-N
MW365.27 g/mol
LogP3.31
Rot. Bonds4

About (Z)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-fluorobut-2-en-1-amine

(Z)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-fluorobut-2-en-1-amine (PubChem CID 146317710) has the molecular formula C12H10F7NO2S and a molecular weight of 365.27 g/mol. Its IUPAC name is (Z)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-fluorobut-2-en-1-amine
PubChem CID146317710
Molecular FormulaC12H10F7NO2S
Molecular Weight365.27 g/mol
Exact Mass365.03
IUPAC Name(Z)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-fluorobut-2-en-1-amine
SMILESNC/C=C(\F)CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F7NO2S/c13-9(1-2-20)6-23(21,22)10-4-7(11(14,15)16)3-8(5-10)12(17,18)19/h1,3-5H,2,6,20H2/b9-1-
InChIKeyDUNABOHCMJQXOP-OQYWKCLKSA-N
XLogP3.31
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-fluorobut-2-en-1-amine?
The IUPAC name of (Z)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-fluorobut-2-en-1-amine (CID 146317710) is (Z)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (Z)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-fluorobut-2-en-1-amine?
The canonical SMILES for (Z)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-fluorobut-2-en-1-amine is NC/C=C(\F)CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-fluorobut-2-en-1-amine?
The InChIKey is DUNABOHCMJQXOP-OQYWKCLKSA-N. The full InChI is InChI=1S/C12H10F7NO2S/c13-9(1-2-20)6-23(21,22)10-4-7(11(14,15)16)3-8(5-10)12(17,18)19/h1,3-5H,2,6,20H2/b9-1-.
What are the key properties of (Z)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-fluorobut-2-en-1-amine?
(Z)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-fluorobut-2-en-1-amine has a molecular weight of 365.27 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 146317710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).