(E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine

C21H21F3N2O4S — CID 10343938

IUPAC(E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine
SMILESNCCCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H17F3N2S.C4H4O4/c18-17(19,20)12-7-8-16-14(11-12)22(10-4-3-9-21)13-5-1-2-6-15(13)23-16;5-3(6)1-2-4(7)8/h1-2,5-8,11H,3-4,9-10,21H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFZXDSUKAKINDCR-WLHGVMLRSA-N
MW454.47 g/mol
LogP4.76
Rot. Bonds6

About (E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine

(E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine (PubChem CID 10343938) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine
PubChem CID10343938
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name(E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine
SMILESNCCCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H17F3N2S.C4H4O4/c18-17(19,20)12-7-8-16-14(11-12)22(10-4-3-9-21)13-5-1-2-6-15(13)23-16;5-3(6)1-2-4(7)8/h1-2,5-8,11H,3-4,9-10,21H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFZXDSUKAKINDCR-WLHGVMLRSA-N
XLogP4.76
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine (CID 10343938) is (E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine is NCCCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine?
The InChIKey is FZXDSUKAKINDCR-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H17F3N2S.C4H4O4/c18-17(19,20)12-7-8-16-14(11-12)22(10-4-3-9-21)13-5-1-2-6-15(13)23-16;5-3(6)1-2-4(7)8/h1-2,5-8,11H,3-4,9-10,21H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine?
(E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine has a molecular weight of 454.47 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine is sourced from PubChem (CID 10343938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).