(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

C23H37F2N3 — CID 169205430

IUPAC(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
SMILESC/C=C\N=C(CNC(/C=C/CCC)=C/N=C(\C)C(C)(F)F)\C(=C\CC)CCC
InChIInChI=1S/C23H37F2N3/c1-7-11-12-15-21(17-27-19(5)23(6,24)25)28-18-22(26-16-10-4)20(13-8-2)14-9-3/h10,12-13,15-17,28H,7-9,11,14,18H2,1-6H3/b15-12+,16-10-,20-13+,21-17+,26-22+,27-19+
InChIKeySXXSIXITBBBJTH-FMQNCUDESA-N
MW393.57 g/mol
LogP7.00
Rot. Bonds13

About (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

(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 (PubChem CID 169205430) has the molecular formula C23H37F2N3 and a molecular weight of 393.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169205430
Molecular FormulaC23H37F2N3
Molecular Weight393.57 g/mol
Exact Mass393.30
IUPAC Name(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
SMILESC/C=C\N=C(CNC(/C=C/CCC)=C/N=C(\C)C(C)(F)F)\C(=C\CC)CCC
InChIInChI=1S/C23H37F2N3/c1-7-11-12-15-21(17-27-19(5)23(6,24)25)28-18-22(26-16-10-4)20(13-8-2)14-9-3/h10,12-13,15-17,28H,7-9,11,14,18H2,1-6H3/b15-12+,16-10-,20-13+,21-17+,26-22+,27-19+
InChIKeySXXSIXITBBBJTH-FMQNCUDESA-N
XLogP7.00
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C\N=C(CNC(/C=C/CCC)=C/N=C(\C)C(C)(F)F)\C(=C\CC)CCC.
What is the InChIKey of (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?
The InChIKey is SXXSIXITBBBJTH-FMQNCUDESA-N. The full InChI is InChI=1S/C23H37F2N3/c1-7-11-12-15-21(17-27-19(5)23(6,24)25)28-18-22(26-16-10-4)20(13-8-2)14-9-3/h10,12-13,15-17,28H,7-9,11,14,18H2,1-6H3/b15-12+,16-10-,20-13+,21-17+,26-22+,27-19+.
What are the key properties of (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?
(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 has a molecular weight of 393.57 g/mol, XLogP of 7.00, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169205430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).