(3E,5E,7Z)-2-[4-(4-fluorophenyl)piperidin-1-yl]-6-methylnona-1,3,5,7-tetraen-5-amine

C21H27FN2 — CID 89265593

IUPAC(3E,5E,7Z)-2-[4-(4-fluorophenyl)piperidin-1-yl]-6-methylnona-1,3,5,7-tetraen-5-amine
SMILESC=C(/C=C/C(N)=C(C)\C=C/C)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H27FN2/c1-4-5-16(2)21(23)11-6-17(3)24-14-12-19(13-15-24)18-7-9-20(22)10-8-18/h4-11,19H,3,12-15,23H2,1-2H3/b5-4-,11-6+,21-16+
InChIKeyKKESZBRCCJHSDA-CRSXGDBXSA-N
MW326.46 g/mol
LogP4.88
Rot. Bonds5

About (3E,5E,7Z)-2-[4-(4-fluorophenyl)piperidin-1-yl]-6-methylnona-1,3,5,7-tetraen-5-amine

(3E,5E,7Z)-2-[4-(4-fluorophenyl)piperidin-1-yl]-6-methylnona-1,3,5,7-tetraen-5-amine (PubChem CID 89265593) has the molecular formula C21H27FN2 and a molecular weight of 326.46 g/mol. Its IUPAC name is (3E,5E,7Z)-2-[4-(4-fluorophenyl)piperidin-1-yl]-6-methylnona-1,3,5,7-tetraen-5-amine.

Molecular Properties

Compound Name(3E,5E,7Z)-2-[4-(4-fluorophenyl)piperidin-1-yl]-6-methylnona-1,3,5,7-tetraen-5-amine
PubChem CID89265593
Molecular FormulaC21H27FN2
Molecular Weight326.46 g/mol
Exact Mass326.22
IUPAC Name(3E,5E,7Z)-2-[4-(4-fluorophenyl)piperidin-1-yl]-6-methylnona-1,3,5,7-tetraen-5-amine
SMILESC=C(/C=C/C(N)=C(C)\C=C/C)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H27FN2/c1-4-5-16(2)21(23)11-6-17(3)24-14-12-19(13-15-24)18-7-9-20(22)10-8-18/h4-11,19H,3,12-15,23H2,1-2H3/b5-4-,11-6+,21-16+
InChIKeyKKESZBRCCJHSDA-CRSXGDBXSA-N
XLogP4.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7Z)-2-[4-(4-fluorophenyl)piperidin-1-yl]-6-methylnona-1,3,5,7-tetraen-5-amine?
The IUPAC name of (3E,5E,7Z)-2-[4-(4-fluorophenyl)piperidin-1-yl]-6-methylnona-1,3,5,7-tetraen-5-amine (CID 89265593) is (3E,5E,7Z)-2-[4-(4-fluorophenyl)piperidin-1-yl]-6-methylnona-1,3,5,7-tetraen-5-amine.
What is the SMILES notation for (3E,5E,7Z)-2-[4-(4-fluorophenyl)piperidin-1-yl]-6-methylnona-1,3,5,7-tetraen-5-amine?
The canonical SMILES for (3E,5E,7Z)-2-[4-(4-fluorophenyl)piperidin-1-yl]-6-methylnona-1,3,5,7-tetraen-5-amine is C=C(/C=C/C(N)=C(C)\C=C/C)N1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of (3E,5E,7Z)-2-[4-(4-fluorophenyl)piperidin-1-yl]-6-methylnona-1,3,5,7-tetraen-5-amine?
The InChIKey is KKESZBRCCJHSDA-CRSXGDBXSA-N. The full InChI is InChI=1S/C21H27FN2/c1-4-5-16(2)21(23)11-6-17(3)24-14-12-19(13-15-24)18-7-9-20(22)10-8-18/h4-11,19H,3,12-15,23H2,1-2H3/b5-4-,11-6+,21-16+.
What are the key properties of (3E,5E,7Z)-2-[4-(4-fluorophenyl)piperidin-1-yl]-6-methylnona-1,3,5,7-tetraen-5-amine?
(3E,5E,7Z)-2-[4-(4-fluorophenyl)piperidin-1-yl]-6-methylnona-1,3,5,7-tetraen-5-amine has a molecular weight of 326.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7Z)-2-[4-(4-fluorophenyl)piperidin-1-yl]-6-methylnona-1,3,5,7-tetraen-5-amine is sourced from PubChem (CID 89265593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).