(3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine

C21H32FN — CID 156519348

IUPAC(3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine
SMILESC=C(C)/C=C(\C=C/C(C)F)NCCC[C@]1(C)C=C(/C=C\CC)C1
InChIInChI=1S/C21H32FN/c1-6-7-9-19-15-21(5,16-19)12-8-13-23-20(14-17(2)3)11-10-18(4)22/h7,9-11,14-15,18,23H,2,6,8,12-13,16H2,1,3-5H3/b9-7-,11-10-,20-14+/t18?,21-/m1/s1
InChIKeyVIJLLWRZYMINGR-BJPHBNJCSA-N
MW317.49 g/mol
LogP6.03
Rot. Bonds10

About (3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine

(3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine (PubChem CID 156519348) has the molecular formula C21H32FN and a molecular weight of 317.49 g/mol. Its IUPAC name is (3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine
PubChem CID156519348
Molecular FormulaC21H32FN
Molecular Weight317.49 g/mol
Exact Mass317.25
IUPAC Name(3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine
SMILESC=C(C)/C=C(\C=C/C(C)F)NCCC[C@]1(C)C=C(/C=C\CC)C1
InChIInChI=1S/C21H32FN/c1-6-7-9-19-15-21(5,16-19)12-8-13-23-20(14-17(2)3)11-10-18(4)22/h7,9-11,14-15,18,23H,2,6,8,12-13,16H2,1,3-5H3/b9-7-,11-10-,20-14+/t18?,21-/m1/s1
InChIKeyVIJLLWRZYMINGR-BJPHBNJCSA-N
XLogP6.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.49
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine with MolForge

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Related Compounds

(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
(E)-5-N-[(Z)-2,6-diethyl-2-fluorooct-4-enyl]-2-N,6,6-trimethyl-2-N-[(Z)-2,3,6-trimethyl-5-methylidenedec-3-en-2-yl]hept-4-ene-2,5-diamine
CID 126514707
(4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine
CID 126586993
(6E,8Z)-9-[(Z)-1,2-difluoroethenyl]-N-ethyl-4,4,6-trimethyltrideca-6,8-dien-1-amine
CID 130242904
(3Z)-3-[[[(3Z,6E,8Z)-10-fluoro-9-(methylamino)-4-[(Z)-prop-1-enyl]undeca-1,3,6,8-tetraen-6-yl]amino]methyl]-2,5,5-trimethylnona-1,3-diene-4-thiol
CID 130243165
3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine
CID 134187748
(Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine
CID 134293638
(3Z)-4-ethenyl-N-[(1-ethyl-2-fluoro-2-methylcyclopentyl)methyl]-3-methylocta-1,3,7-trien-2-amine
CID 138527427
(7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine
CID 139423605
N-[1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)ethenyl]-4-methylcyclohexan-1-amine
CID 143777843
N-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine
CID 146488739
N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine
CID 146578963

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine?
The IUPAC name of (3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine (CID 156519348) is (3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine.
What is the SMILES notation for (3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine?
The canonical SMILES for (3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine is C=C(C)/C=C(\C=C/C(C)F)NCCC[C@]1(C)C=C(/C=C\CC)C1.
What is the InChIKey of (3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine?
The InChIKey is VIJLLWRZYMINGR-BJPHBNJCSA-N. The full InChI is InChI=1S/C21H32FN/c1-6-7-9-19-15-21(5,16-19)12-8-13-23-20(14-17(2)3)11-10-18(4)22/h7,9-11,14-15,18,23H,2,6,8,12-13,16H2,1,3-5H3/b9-7-,11-10-,20-14+/t18?,21-/m1/s1.
What are the key properties of (3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine?
(3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine has a molecular weight of 317.49 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine is sourced from PubChem (CID 156519348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).