(1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene

C23H45F2N3 — CID 155709906

IUPAC(1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene
SMILESC=C.CC.CCCCN(CCCCC(/C=C\C(=C\N)CC)=N\C)CCC(F)F
InChIInChI=1S/C19H35F2N3.C2H6.C2H4/c1-4-6-13-24(15-12-19(20)21)14-8-7-9-18(23-3)11-10-17(5-2)16-22;2*1-2/h10-11,16,19H,4-9,12-15,22H2,1-3H3;1-2H3;1-2H2/b11-10-,17-16+,23-18+;;
InChIKeyJWCQFODKOJIDBI-WTBZHARESA-N
MW401.63 g/mol
LogP6.62
Rot. Bonds14

About (1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene

(1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene (PubChem CID 155709906) has the molecular formula C23H45F2N3 and a molecular weight of 401.63 g/mol. Its IUPAC name is (1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene.

Molecular Properties

Compound Name(1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene
PubChem CID155709906
Molecular FormulaC23H45F2N3
Molecular Weight401.63 g/mol
Exact Mass401.36
IUPAC Name(1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene
SMILESC=C.CC.CCCCN(CCCCC(/C=C\C(=C\N)CC)=N\C)CCC(F)F
InChIInChI=1S/C19H35F2N3.C2H6.C2H4/c1-4-6-13-24(15-12-19(20)21)14-8-7-9-18(23-3)11-10-17(5-2)16-22;2*1-2/h10-11,16,19H,4-9,12-15,22H2,1-3H3;1-2H3;1-2H2/b11-10-,17-16+,23-18+;;
InChIKeyJWCQFODKOJIDBI-WTBZHARESA-N
XLogP6.62
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.63
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluoropiperidine;ethane;3-methyl-N-[(2E,4Z,6Z)-3-methylocta-2,4,6-trien-2-yl]but-3-en-2-imine;2-methylprop-1-ene;pent-1-ene
CID 143722040
ethane;N-[2-[(3Z,8Z,10Z)-5-methyl-2,10-bis(trifluoromethyl)-1-azacycloundeca-1,3,8,10-tetraen-4-yl]ethyl]heptan-1-amine
CID 144426181
(3E,5E,7E,12Z)-3-(difluoromethyl)-N,N,6,7,14-pentamethyl-11-methyliminopentadeca-1,3,5,7,12,14-hexaen-8-amine
CID 167046233
(E)-N-[(1E,3E)-1-(3,3-difluorobutan-2-ylideneamino)hepta-1,3-dien-2-yl]-2-[(Z)-prop-1-enyl]imino-3-propylhex-3-en-1-amine
CID 169205430
(4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine
CID 143344415
N-[2-[(3Z,8Z,10Z)-5-methyl-2,10-bis(trifluoromethyl)-1-azacycloundeca-1,3,8,10-tetraen-4-yl]ethyl]heptan-1-amine
CID 144426182
1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine
CID 153342768
(1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine
CID 155709907
1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(2,2-difluoroethyl)butane-1,3-diamine
CID 155709922
1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(2,2-difluoroethyl)butane-1,3-diamine;prop-1-ene
CID 155709921

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene?
The IUPAC name of (1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene (CID 155709906) is (1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene.
What is the SMILES notation for (1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene?
The canonical SMILES for (1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene is C=C.CC.CCCCN(CCCCC(/C=C\C(=C\N)CC)=N\C)CCC(F)F.
What is the InChIKey of (1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene?
The InChIKey is JWCQFODKOJIDBI-WTBZHARESA-N. The full InChI is InChI=1S/C19H35F2N3.C2H6.C2H4/c1-4-6-13-24(15-12-19(20)21)14-8-7-9-18(23-3)11-10-17(5-2)16-22;2*1-2/h10-11,16,19H,4-9,12-15,22H2,1-3H3;1-2H3;1-2H2/b11-10-,17-16+,23-18+;;.
What are the key properties of (1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene?
(1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene has a molecular weight of 401.63 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-N'-butyl-N'-(3,3-difluoropropyl)-2-ethyl-5-methyliminonona-1,3-diene-1,9-diamine;ethane;ethene is sourced from PubChem (CID 155709906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).