(3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile

C14H19F2N3O — CID 162571242

IUPAC(3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C(C)/C(NC1CCOCC1(F)F)=C(\C)N
InChIInChI=1S/C14H19F2N3O/c1-9(7-17)6-10(2)13(11(3)18)19-12-4-5-20-8-14(12,15)16/h6,12,19H,1,4-5,8,18H2,2-3H3/b10-6+,13-11-
InChIKeyATQOCOXPIPGRKY-MVEXZXKGSA-N
MW283.32 g/mol
LogP2.22
Rot. Bonds4

About (3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile

(3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile (PubChem CID 162571242) has the molecular formula C14H19F2N3O and a molecular weight of 283.32 g/mol. Its IUPAC name is (3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile
PubChem CID162571242
Molecular FormulaC14H19F2N3O
Molecular Weight283.32 g/mol
Exact Mass283.15
IUPAC Name(3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C(C)/C(NC1CCOCC1(F)F)=C(\C)N
InChIInChI=1S/C14H19F2N3O/c1-9(7-17)6-10(2)13(11(3)18)19-12-4-5-20-8-14(12,15)16/h6,12,19H,1,4-5,8,18H2,2-3H3/b10-6+,13-11-
InChIKeyATQOCOXPIPGRKY-MVEXZXKGSA-N
XLogP2.22
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile?
The IUPAC name of (3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile (CID 162571242) is (3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile.
What is the SMILES notation for (3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile?
The canonical SMILES for (3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile is C=C(C#N)/C=C(C)/C(NC1CCOCC1(F)F)=C(\C)N.
What is the InChIKey of (3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile?
The InChIKey is ATQOCOXPIPGRKY-MVEXZXKGSA-N. The full InChI is InChI=1S/C14H19F2N3O/c1-9(7-17)6-10(2)13(11(3)18)19-12-4-5-20-8-14(12,15)16/h6,12,19H,1,4-5,8,18H2,2-3H3/b10-6+,13-11-.
What are the key properties of (3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile?
(3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile has a molecular weight of 283.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-amino-5-[(3,3-difluorooxan-4-yl)amino]-4-methyl-2-methylidenehepta-3,5-dienenitrile is sourced from PubChem (CID 162571242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).