(3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine

C20H32FN — CID 138527427

IUPAC(3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine
SMILESC=CCC/C(C=C)=C(\C)C(=C)NCC1(CC)CCCC1(C)F
InChIInChI=1S/C20H32FN/c1-7-10-12-18(8-2)16(4)17(5)22-15-20(9-3)14-11-13-19(20,6)21/h7-8,22H,1-2,5,9-15H2,3-4,6H3/b18-16+
InChIKeyVDDAHNXDVXPIGK-FBMGVBCBSA-N
MW305.48 g/mol
LogP5.87
Rot. Bonds9

About (3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine

(3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine (PubChem CID 138527427) has the molecular formula C20H32FN and a molecular weight of 305.48 g/mol. Its IUPAC name is (3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine.

Molecular Properties

Compound Name(3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine
PubChem CID138527427
Molecular FormulaC20H32FN
Molecular Weight305.48 g/mol
Exact Mass305.25
IUPAC Name(3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine
SMILESC=CCC/C(C=C)=C(\C)C(=C)NCC1(CC)CCCC1(C)F
InChIInChI=1S/C20H32FN/c1-7-10-12-18(8-2)16(4)17(5)22-15-20(9-3)14-11-13-19(20,6)21/h7-8,22H,1-2,5,9-15H2,3-4,6H3/b18-16+
InChIKeyVDDAHNXDVXPIGK-FBMGVBCBSA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.48
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine?
The IUPAC name of (3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine (CID 138527427) is (3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine.
What is the SMILES notation for (3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine?
The canonical SMILES for (3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine is C=CCC/C(C=C)=C(\C)C(=C)NCC1(CC)CCCC1(C)F.
What is the InChIKey of (3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine?
The InChIKey is VDDAHNXDVXPIGK-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H32FN/c1-7-10-12-18(8-2)16(4)17(5)22-15-20(9-3)14-11-13-19(20,6)21/h7-8,22H,1-2,5,9-15H2,3-4,6H3/b18-16+.
What are the key properties of (3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine?
(3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine has a molecular weight of 305.48 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine is sourced from PubChem (CID 138527427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).