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

C22H37F4N7 — CID 142996741

IUPACethane;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
SMILESC/C=C\N=C\CF.CC.CC.CCCC1=C(Cn2ccnc2)N=CN(/C(=N\N)C(F)(F)F)C1
InChIInChI=1S/C13H17F3N6.C5H8FN.2C2H6/c1-2-3-10-6-22(12(20-17)13(14,15)16)9-19-11(10)7-21-5-4-18-8-21;1-2-4-7-5-3-6;2*1-2/h4-5,8-9H,2-3,6-7,17H2,1H3;2,4-5H,3H2,1H3;2*1-2H3/b20-12-;4-2-,7-5+;;
InChIKeyOUZHCWLDGDIQTL-BFZRHWKOSA-N
MW475.58 g/mol
LogP5.73
Rot. Bonds6

About 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

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 (PubChem CID 142996741) has the molecular formula C22H37F4N7 and a molecular weight of 475.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID142996741
Molecular FormulaC22H37F4N7
Molecular Weight475.58 g/mol
Exact Mass475.30
IUPAC Nameethane;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
SMILESC/C=C\N=C\CF.CC.CC.CCCC1=C(Cn2ccnc2)N=CN(/C(=N\N)C(F)(F)F)C1
InChIInChI=1S/C13H17F3N6.C5H8FN.2C2H6/c1-2-3-10-6-22(12(20-17)13(14,15)16)9-19-11(10)7-21-5-4-18-8-21;1-2-4-7-5-3-6;2*1-2/h4-5,8-9H,2-3,6-7,17H2,1H3;2,4-5H,3H2,1H3;2*1-2H3/b20-12-;4-2-,7-5+;;
InChIKeyOUZHCWLDGDIQTL-BFZRHWKOSA-N
XLogP5.73
TPSA84.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(6-Fluoro-2,4-dimethylcyclohexa-1,3-dien-1-yl)imidazole
CID 56976663
1-[(2E)-5-fluoro-2-(2-fluoroprop-2-enylidene)hept-4-enyl]-N-prop-1-en-2-ylimidazol-4-amine
CID 134525386
5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine
CID 142996608
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
1-[(5Z,6Z)-5-ethylidene-8-(trifluoromethyl)nona-6,8-dienyl]imidazole
CID 145528045
2-(6,6-Difluorocyclohexen-1-yl)-1-methylimidazole
CID 59005672
1-Methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole
CID 59005767
1-[2-(Cyclohexen-1-yl)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
CID 111208704
1-[2-(Cyclohexen-1-yl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111209296
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4,5-dimethyl-3,6-dihydro-2H-pyridine
CID 121586987
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\N=C\CF.CC.CC.CCCC1=C(Cn2ccnc2)N=CN(/C(=N\N)C(F)(F)F)C1.
What is the InChIKey of 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?
The InChIKey is OUZHCWLDGDIQTL-BFZRHWKOSA-N. The full InChI is InChI=1S/C13H17F3N6.C5H8FN.2C2H6/c1-2-3-10-6-22(12(20-17)13(14,15)16)9-19-11(10)7-21-5-4-18-8-21;1-2-4-7-5-3-6;2*1-2/h4-5,8-9H,2-3,6-7,17H2,1H3;2,4-5H,3H2,1H3;2*1-2H3/b20-12-;4-2-,7-5+;;.
What are the key properties of 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?
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 has a molecular weight of 475.58 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142996741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).