(3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine

C12H16FN — CID 171638701

IUPAC(3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine
SMILESC=C(F)/C=C\C(=C)NCC#CC(C)C
InChIInChI=1S/C12H16FN/c1-10(2)6-5-9-14-12(4)8-7-11(3)13/h7-8,10,14H,3-4,9H2,1-2H3/b8-7-
InChIKeyVQEJNBDMOUEYRZ-FPLPWBNLSA-N
MW193.26 g/mol
LogP2.79
Rot. Bonds4

About (3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine

(3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine (PubChem CID 171638701) has the molecular formula C12H16FN and a molecular weight of 193.26 g/mol. Its IUPAC name is (3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine
PubChem CID171638701
Molecular FormulaC12H16FN
Molecular Weight193.26 g/mol
Exact Mass193.13
IUPAC Name(3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine
SMILESC=C(F)/C=C\C(=C)NCC#CC(C)C
InChIInChI=1S/C12H16FN/c1-10(2)6-5-9-14-12(4)8-7-11(3)13/h7-8,10,14H,3-4,9H2,1-2H3/b8-7-
InChIKeyVQEJNBDMOUEYRZ-FPLPWBNLSA-N
XLogP2.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine?
The IUPAC name of (3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine (CID 171638701) is (3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine is C=C(F)/C=C\C(=C)NCC#CC(C)C.
What is the InChIKey of (3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine?
The InChIKey is VQEJNBDMOUEYRZ-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H16FN/c1-10(2)6-5-9-14-12(4)8-7-11(3)13/h7-8,10,14H,3-4,9H2,1-2H3/b8-7-.
What are the key properties of (3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine?
(3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine has a molecular weight of 193.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-fluoro-N-(4-methylpent-2-ynyl)hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 171638701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).