5-fluoro-5-methyl-N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-amine

C19H24FN — CID 174314773

IUPAC5-fluoro-5-methyl-N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-amine
SMILESC=C/C(NC1=C(C(=C)C)C=CC(C)(F)C=C1)=C(C)\C=C/C
InChIInChI=1S/C19H24FN/c1-7-9-15(5)17(8-2)21-18-11-13-19(6,20)12-10-16(18)14(3)4/h7-13,21H,2-3H2,1,4-6H3/b9-7-,17-15+
InChIKeyWBGMEUPCDXKKCR-ZKMIVQISSA-N
MW285.41 g/mol
LogP5.30
Rot. Bonds5

About 5-fluoro-5-methyl-N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-amine

5-fluoro-5-methyl-N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-amine (PubChem CID 174314773) has the molecular formula C19H24FN and a molecular weight of 285.41 g/mol. Its IUPAC name is 5-fluoro-5-methyl-N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name5-fluoro-5-methyl-N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-amine
PubChem CID174314773
Molecular FormulaC19H24FN
Molecular Weight285.41 g/mol
Exact Mass285.19
IUPAC Name5-fluoro-5-methyl-N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-amine
SMILESC=C/C(NC1=C(C(=C)C)C=CC(C)(F)C=C1)=C(C)\C=C/C
InChIInChI=1S/C19H24FN/c1-7-9-15(5)17(8-2)21-18-11-13-19(6,20)12-10-16(18)14(3)4/h7-13,21H,2-3H2,1,4-6H3/b9-7-,17-15+
InChIKeyWBGMEUPCDXKKCR-ZKMIVQISSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.41
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-methyl-N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 5-fluoro-5-methyl-N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-amine (CID 174314773) is 5-fluoro-5-methyl-N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 5-fluoro-5-methyl-N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 5-fluoro-5-methyl-N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-amine is C=C/C(NC1=C(C(=C)C)C=CC(C)(F)C=C1)=C(C)\C=C/C.
What is the InChIKey of 5-fluoro-5-methyl-N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is WBGMEUPCDXKKCR-ZKMIVQISSA-N. The full InChI is InChI=1S/C19H24FN/c1-7-9-15(5)17(8-2)21-18-11-13-19(6,20)12-10-16(18)14(3)4/h7-13,21H,2-3H2,1,4-6H3/b9-7-,17-15+.
What are the key properties of 5-fluoro-5-methyl-N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-amine?
5-fluoro-5-methyl-N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 285.41 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-methyl-N-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 174314773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).