3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-2-amine

C18H24FN — CID 143527515

IUPAC3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-2-amine
SMILESC=C(/C=C\C=CCC)C1=CCC(C(C)C(=C)N)C=C1F
InChIInChI=1S/C18H24FN/c1-5-6-7-8-9-13(2)17-11-10-16(12-18(17)19)14(3)15(4)20/h6-9,11-12,14,16H,2,4-5,10,20H2,1,3H3/b7-6?,9-8-
InChIKeyXSJFRTURVOMSKE-JZQWERLISA-N
MW273.40 g/mol
LogP4.97
Rot. Bonds6

About 3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-2-amine

3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-2-amine (PubChem CID 143527515) has the molecular formula C18H24FN and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-2-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-2-amine
PubChem CID143527515
Molecular FormulaC18H24FN
Molecular Weight273.40 g/mol
Exact Mass273.19
IUPAC Name3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-2-amine
SMILESC=C(/C=C\C=CCC)C1=CCC(C(C)C(=C)N)C=C1F
InChIInChI=1S/C18H24FN/c1-5-6-7-8-9-13(2)17-11-10-16(12-18(17)19)14(3)15(4)20/h6-9,11-12,14,16H,2,4-5,10,20H2,1,3H3/b7-6?,9-8-
InChIKeyXSJFRTURVOMSKE-JZQWERLISA-N
XLogP4.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-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

Related Compounds

5-(1,1-Difluoroethyl)cyclohexa-1,3-dien-1-amine
CID 68342203
5,6-Dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 89073739
6-Methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 89074118
4-Methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 90005370
4,5-Difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine
CID 118588757
3,4,5-Trifluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine
CID 118588923
(5Z)-3-(2,2-difluoropropyl)-4-methylocta-1,5,7-trien-2-amine
CID 131995515
4-Fluoro-3-propan-2-ylcyclohexa-1,5-dien-1-amine
CID 139320224
(3R)-2-[(Z)-2-amino-2-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethenyl]-3-ethyl-4,5-dimethylcyclopenten-1-amine
CID 142341503
4-Fluoro-3-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-amine
CID 146251037
(9R)-1,3-difluoro-9-methyl-9,9a-dihydro-8H-benzo[7]annulen-7-amine
CID 147877180
(3S,6Z)-3-fluoro-5-propan-2-ylideneocta-1,6-dien-2-amine
CID 163993570

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-2-amine?
The IUPAC name of 3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-2-amine (CID 143527515) is 3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-2-amine.
What is the SMILES notation for 3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-2-amine?
The canonical SMILES for 3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-2-amine is C=C(/C=C\C=CCC)C1=CCC(C(C)C(=C)N)C=C1F.
What is the InChIKey of 3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-2-amine?
The InChIKey is XSJFRTURVOMSKE-JZQWERLISA-N. The full InChI is InChI=1S/C18H24FN/c1-5-6-7-8-9-13(2)17-11-10-16(12-18(17)19)14(3)15(4)20/h6-9,11-12,14,16H,2,4-5,10,20H2,1,3H3/b7-6?,9-8-.
What are the key properties of 3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-2-amine?
3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-2-amine has a molecular weight of 273.40 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(3Z)-octa-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]but-1-en-2-amine is sourced from PubChem (CID 143527515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).