(3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide

C18H25F3N2O — CID 166078278

IUPAC(3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide
SMILESC=CCNC(C(=O)NC1CCC(F)(F)CC1)/C(C=C)=C/C(F)=C\C
InChIInChI=1S/C18H25F3N2O/c1-4-11-22-16(13(5-2)12-14(19)6-3)17(24)23-15-7-9-18(20,21)10-8-15/h4-6,12,15-16,22H,1-2,7-11H2,3H3,(H,23,24)/b13-12+,14-6+
InChIKeyMSCLTPMQWYLIIX-XVLZVBEUSA-N
MW342.41 g/mol
LogP3.81
Rot. Bonds8

About (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide

(3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide (PubChem CID 166078278) has the molecular formula C18H25F3N2O and a molecular weight of 342.41 g/mol. Its IUPAC name is (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide.

Molecular Properties

Compound Name(3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide
PubChem CID166078278
Molecular FormulaC18H25F3N2O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name(3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide
SMILESC=CCNC(C(=O)NC1CCC(F)(F)CC1)/C(C=C)=C/C(F)=C\C
InChIInChI=1S/C18H25F3N2O/c1-4-11-22-16(13(5-2)12-14(19)6-3)17(24)23-15-7-9-18(20,21)10-8-15/h4-6,12,15-16,22H,1-2,7-11H2,3H3,(H,23,24)/b13-12+,14-6+
InChIKeyMSCLTPMQWYLIIX-XVLZVBEUSA-N
XLogP3.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide?
The IUPAC name of (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide (CID 166078278) is (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide.
What is the SMILES notation for (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide?
The canonical SMILES for (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide is C=CCNC(C(=O)NC1CCC(F)(F)CC1)/C(C=C)=C/C(F)=C\C.
What is the InChIKey of (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide?
The InChIKey is MSCLTPMQWYLIIX-XVLZVBEUSA-N. The full InChI is InChI=1S/C18H25F3N2O/c1-4-11-22-16(13(5-2)12-14(19)6-3)17(24)23-15-7-9-18(20,21)10-8-15/h4-6,12,15-16,22H,1-2,7-11H2,3H3,(H,23,24)/b13-12+,14-6+.
What are the key properties of (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide?
(3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide has a molecular weight of 342.41 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide is sourced from PubChem (CID 166078278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).