ethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene

C22H40FN7 — CID 142996614

IUPACethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene
SMILESC=CC.CC.CCC/C1=C(Cn2ccnc2C)/N=C\NN/C(C)=N\C1.[H]/N=C(\C)CF
InChIInChI=1S/C14H22N6.C3H6FN.C3H6.C2H6/c1-4-5-13-8-16-11(2)19-18-10-17-14(13)9-20-7-6-15-12(20)3;1-3(5)2-4;1-3-2;1-2/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,19)(H,17,18);5H,2H2,1H3;3H,1H2,2H3;1-2H3/b14-13-;5-3+;;
InChIKeyBWUGIJLFEVTQTH-OIWFCXESSA-N
MW421.61 g/mol
LogP5.01
Rot. Bonds5

About ethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene

ethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene (PubChem CID 142996614) has the molecular formula C22H40FN7 and a molecular weight of 421.61 g/mol. Its IUPAC name is ethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene.

Molecular Properties

Compound Nameethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene
PubChem CID142996614
Molecular FormulaC22H40FN7
Molecular Weight421.61 g/mol
Exact Mass421.33
IUPAC Nameethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene
SMILESC=CC.CC.CCC/C1=C(Cn2ccnc2C)/N=C\NN/C(C)=N\C1.[H]/N=C(\C)CF
InChIInChI=1S/C14H22N6.C3H6FN.C3H6.C2H6/c1-4-5-13-8-16-11(2)19-18-10-17-14(13)9-20-7-6-15-12(20)3;1-3(5)2-4;1-3-2;1-2/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,19)(H,17,18);5H,2H2,1H3;3H,1H2,2H3;1-2H3/b14-13-;5-3+;;
InChIKeyBWUGIJLFEVTQTH-OIWFCXESSA-N
XLogP5.01
TPSA90.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene with MolForge

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Related Compounds

8-ethyl-7-[[2-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]imidazol-1-yl]methyl]-2-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine
CID 142996643
N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide
CID 142996740
ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996741
[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide
CID 142996617
1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
CID 142996621
8-(3-Fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996713
N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-prop-2-enylimidazol-2-yl)methyl]butane-1,4-diamine
CID 138722879
N'-[2-(methylideneamino)-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-N'-[(1-propylimidazol-2-yl)methyl]butane-1,4-diamine
CID 138723019
N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene
CID 142996605
ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
CID 142996620
(2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996629
ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine
CID 142996637

Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene?
The IUPAC name of ethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene (CID 142996614) is ethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene.
What is the SMILES notation for ethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene?
The canonical SMILES for ethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene is C=CC.CC.CCC/C1=C(Cn2ccnc2C)/N=C\NN/C(C)=N\C1.[H]/N=C(\C)CF.
What is the InChIKey of ethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene?
The InChIKey is BWUGIJLFEVTQTH-OIWFCXESSA-N. The full InChI is InChI=1S/C14H22N6.C3H6FN.C3H6.C2H6/c1-4-5-13-8-16-11(2)19-18-10-17-14(13)9-20-7-6-15-12(20)3;1-3(5)2-4;1-3-2;1-2/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,19)(H,17,18);5H,2H2,1H3;3H,1H2,2H3;1-2H3/b14-13-;5-3+;;.
What are the key properties of ethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene?
ethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene has a molecular weight of 421.61 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene is sourced from PubChem (CID 142996614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).