(1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine

C14H22FN3 — CID 88534427

IUPAC(1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine
SMILESC#C/C(N)=C/C=C(\N)N1CCC(C(C)C)C(F)C1
InChIInChI=1S/C14H22FN3/c1-4-11(16)5-6-14(17)18-8-7-12(10(2)3)13(15)9-18/h1,5-6,10,12-13H,7-9,16-17H2,2-3H3/b11-5-,14-6+
InChIKeyDEBPIIOXXAOMAX-UDTAFQIDSA-N
MW251.35 g/mol
LogP1.58
Rot. Bonds3

About (1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine

(1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine (PubChem CID 88534427) has the molecular formula C14H22FN3 and a molecular weight of 251.35 g/mol. Its IUPAC name is (1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine
PubChem CID88534427
Molecular FormulaC14H22FN3
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name(1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine
SMILESC#C/C(N)=C/C=C(\N)N1CCC(C(C)C)C(F)C1
InChIInChI=1S/C14H22FN3/c1-4-11(16)5-6-14(17)18-8-7-12(10(2)3)13(15)9-18/h1,5-6,10,12-13H,7-9,16-17H2,2-3H3/b11-5-,14-6+
InChIKeyDEBPIIOXXAOMAX-UDTAFQIDSA-N
XLogP1.58
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine?
The IUPAC name of (1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine (CID 88534427) is (1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine.
What is the SMILES notation for (1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine?
The canonical SMILES for (1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine is C#C/C(N)=C/C=C(\N)N1CCC(C(C)C)C(F)C1.
What is the InChIKey of (1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine?
The InChIKey is DEBPIIOXXAOMAX-UDTAFQIDSA-N. The full InChI is InChI=1S/C14H22FN3/c1-4-11(16)5-6-14(17)18-8-7-12(10(2)3)13(15)9-18/h1,5-6,10,12-13H,7-9,16-17H2,2-3H3/b11-5-,14-6+.
What are the key properties of (1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine?
(1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine has a molecular weight of 251.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-(3-fluoro-4-propan-2-ylpiperidin-1-yl)hexa-1,3-dien-5-yne-1,4-diamine is sourced from PubChem (CID 88534427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).