acetylene;(E)-2-(4-fluorophenyl)prop-1-en-1-amine;(E)-2-methanimidoylbut-2-enoic acid;(E)-pent-2-enenitrile

C21H26FN3O2 — CID 144726198

IUPACacetylene;(E)-2-(4-fluorophenyl)prop-1-en-1-amine;(E)-2-methanimidoylbut-2-enoic acid;(E)-pent-2-enenitrile
SMILESC#C.C/C(=C\N)c1ccc(F)cc1.CC/C=C/C#N.[H]/N=C/C(=C\C)C(=O)O
InChIInChI=1S/C9H10FN.C5H7NO2.C5H7N.C2H2/c1-7(6-11)8-2-4-9(10)5-3-8;1-2-4(3-6)5(7)8;1-2-3-4-5-6;1-2/h2-6H,11H2,1H3;2-3,6H,1H3,(H,7,8);3-4H,2H2,1H3;1-2H/b7-6+;4-2+,6-3+;4-3+;
InChIKeySGVRTNWMLSZMJG-NCMVPUCESA-N
MW371.46 g/mol
LogP4.54
Rot. Bonds4

About acetylene;(E)-2-(4-fluorophenyl)prop-1-en-1-amine;(E)-2-methanimidoylbut-2-enoic acid;(E)-pent-2-enenitrile

acetylene;(E)-2-(4-fluorophenyl)prop-1-en-1-amine;(E)-2-methanimidoylbut-2-enoic acid;(E)-pent-2-enenitrile (PubChem CID 144726198) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is acetylene;(E)-2-(4-fluorophenyl)prop-1-en-1-amine;(E)-2-methanimidoylbut-2-enoic acid;(E)-pent-2-enenitrile.

Molecular Properties

Compound Nameacetylene;(E)-2-(4-fluorophenyl)prop-1-en-1-amine;(E)-2-methanimidoylbut-2-enoic acid;(E)-pent-2-enenitrile
PubChem CID144726198
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Nameacetylene;(E)-2-(4-fluorophenyl)prop-1-en-1-amine;(E)-2-methanimidoylbut-2-enoic acid;(E)-pent-2-enenitrile
SMILESC#C.C/C(=C\N)c1ccc(F)cc1.CC/C=C/C#N.[H]/N=C/C(=C\C)C(=O)O
InChIInChI=1S/C9H10FN.C5H7NO2.C5H7N.C2H2/c1-7(6-11)8-2-4-9(10)5-3-8;1-2-4(3-6)5(7)8;1-2-3-4-5-6;1-2/h2-6H,11H2,1H3;2-3,6H,1H3,(H,7,8);3-4H,2H2,1H3;1-2H/b7-6+;4-2+,6-3+;4-3+;
InChIKeySGVRTNWMLSZMJG-NCMVPUCESA-N
XLogP4.54
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-2-iminoethanone
CID 57035485
3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine
CID 172616412
(E)-1-(4-fluorophenyl)pent-2-en-1-one
CID 19551234
ethane;1-fluoro-4-[(E)-pent-2-en-2-yl]benzene
CID 142869478
ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate
CID 22557664
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
CID 131859274
(E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
CID 45090787
(2E)-2-[1-(4-fluorophenyl)ethenyl]-3-propylhepta-2,4-dien-1-imine
CID 91071303
4-methanimidoylhex-4-en-3-one
CID 155692065
(E)-3-(4-fluorophenyl)-N-methylbut-2-enamide
CID 144683992
(Z)-3-(4-fluorophenyl)-2-methylbut-2-enoic acid
CID 91998911

Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-2-(4-fluorophenyl)prop-1-en-1-amine;(E)-2-methanimidoylbut-2-enoic acid;(E)-pent-2-enenitrile?
The IUPAC name of acetylene;(E)-2-(4-fluorophenyl)prop-1-en-1-amine;(E)-2-methanimidoylbut-2-enoic acid;(E)-pent-2-enenitrile (CID 144726198) is acetylene;(E)-2-(4-fluorophenyl)prop-1-en-1-amine;(E)-2-methanimidoylbut-2-enoic acid;(E)-pent-2-enenitrile.
What is the SMILES notation for acetylene;(E)-2-(4-fluorophenyl)prop-1-en-1-amine;(E)-2-methanimidoylbut-2-enoic acid;(E)-pent-2-enenitrile?
The canonical SMILES for acetylene;(E)-2-(4-fluorophenyl)prop-1-en-1-amine;(E)-2-methanimidoylbut-2-enoic acid;(E)-pent-2-enenitrile is C#C.C/C(=C\N)c1ccc(F)cc1.CC/C=C/C#N.[H]/N=C/C(=C\C)C(=O)O.
What is the InChIKey of acetylene;(E)-2-(4-fluorophenyl)prop-1-en-1-amine;(E)-2-methanimidoylbut-2-enoic acid;(E)-pent-2-enenitrile?
The InChIKey is SGVRTNWMLSZMJG-NCMVPUCESA-N. The full InChI is InChI=1S/C9H10FN.C5H7NO2.C5H7N.C2H2/c1-7(6-11)8-2-4-9(10)5-3-8;1-2-4(3-6)5(7)8;1-2-3-4-5-6;1-2/h2-6H,11H2,1H3;2-3,6H,1H3,(H,7,8);3-4H,2H2,1H3;1-2H/b7-6+;4-2+,6-3+;4-3+;.
What are the key properties of acetylene;(E)-2-(4-fluorophenyl)prop-1-en-1-amine;(E)-2-methanimidoylbut-2-enoic acid;(E)-pent-2-enenitrile?
acetylene;(E)-2-(4-fluorophenyl)prop-1-en-1-amine;(E)-2-methanimidoylbut-2-enoic acid;(E)-pent-2-enenitrile has a molecular weight of 371.46 g/mol, XLogP of 4.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-2-(4-fluorophenyl)prop-1-en-1-amine;(E)-2-methanimidoylbut-2-enoic acid;(E)-pent-2-enenitrile is sourced from PubChem (CID 144726198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).