ethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine

C23H31F3N2O4S — CID 143162955

IUPACethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine
SMILESC=C.C=O.C=O.CCc1ccc(C)cc1C(=O)O.CNCCSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C10H12O2.C9H11F3N2S.C2H4.2CH2O/c1-3-8-5-4-7(2)6-9(8)10(11)12;1-13-4-5-15-8-3-2-7(6-14-8)9(10,11)12;3*1-2/h4-6H,3H2,1-2H3,(H,11,12);2-3,6,13H,4-5H2,1H3;1-2H2;2*1H2
InChIKeyWJUKBQPCPPLPBH-UHFFFAOYSA-N
MW488.57 g/mol
LogP5.10
Rot. Bonds6

About ethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine

ethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine (PubChem CID 143162955) has the molecular formula C23H31F3N2O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is ethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine.

Molecular Properties

Compound Nameethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine
PubChem CID143162955
Molecular FormulaC23H31F3N2O4S
Molecular Weight488.57 g/mol
Exact Mass488.20
IUPAC Nameethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine
SMILESC=C.C=O.C=O.CCc1ccc(C)cc1C(=O)O.CNCCSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C10H12O2.C9H11F3N2S.C2H4.2CH2O/c1-3-8-5-4-7(2)6-9(8)10(11)12;1-13-4-5-15-8-3-2-7(6-14-8)9(10,11)12;3*1-2/h4-6H,3H2,1-2H3,(H,11,12);2-3,6,13H,4-5H2,1H3;1-2H2;2*1H2
InChIKeyWJUKBQPCPPLPBH-UHFFFAOYSA-N
XLogP5.10
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine?
The IUPAC name of ethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine (CID 143162955) is ethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine.
What is the SMILES notation for ethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine?
The canonical SMILES for ethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine is C=C.C=O.C=O.CCc1ccc(C)cc1C(=O)O.CNCCSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of ethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine?
The InChIKey is WJUKBQPCPPLPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C9H11F3N2S.C2H4.2CH2O/c1-3-8-5-4-7(2)6-9(8)10(11)12;1-13-4-5-15-8-3-2-7(6-14-8)9(10,11)12;3*1-2/h4-6H,3H2,1-2H3,(H,11,12);2-3,6,13H,4-5H2,1H3;1-2H2;2*1H2.
What are the key properties of ethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine?
ethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine has a molecular weight of 488.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-ethyl-5-methylbenzoic acid;formaldehyde;N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine is sourced from PubChem (CID 143162955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).