2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine

C20H31FN2S — CID 174310042

IUPAC2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine
SMILESC=C/C=C(/CNCC/C(=C\CC(C)(C)F)C1=C(N)CCC=C1)SC
InChIInChI=1S/C20H31FN2S/c1-5-8-17(24-4)15-23-14-12-16(11-13-20(2,3)21)18-9-6-7-10-19(18)22/h5-6,8-9,11,23H,1,7,10,12-15,22H2,2-4H3/b16-11+,17-8-
InChIKeyBCJJKTNHUSJXLC-MTMUIEQKSA-N
MW350.55 g/mol
LogP5.03
Rot. Bonds10

About 2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine

2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine (PubChem CID 174310042) has the molecular formula C20H31FN2S and a molecular weight of 350.55 g/mol. Its IUPAC name is 2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine
PubChem CID174310042
Molecular FormulaC20H31FN2S
Molecular Weight350.55 g/mol
Exact Mass350.22
IUPAC Name2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine
SMILESC=C/C=C(/CNCC/C(=C\CC(C)(C)F)C1=C(N)CCC=C1)SC
InChIInChI=1S/C20H31FN2S/c1-5-8-17(24-4)15-23-14-12-16(11-13-20(2,3)21)18-9-6-7-10-19(18)22/h5-6,8-9,11,23H,1,7,10,12-15,22H2,2-4H3/b16-11+,17-8-
InChIKeyBCJJKTNHUSJXLC-MTMUIEQKSA-N
XLogP5.03
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine with MolForge

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Related Compounds

(Z)-2-amino-2-[4-(ethylamino)-3-fluorocyclohexa-1,3-dien-1-yl]ethenethiol
CID 89425971
1-Fluoro-3-[4-[(2-methylsulfanylethylamino)methyl]cyclohexa-1,5-dien-1-yl]butan-2-amine
CID 134316513
(Z)-3-(2-fluoro-6-methyl-1,2-dihydropyridin-5-yl)pent-3-en-1-amine
CID 134604072
(4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine
CID 145023882
(4E)-4-methyl-5-methylsulfanyl-N-pentyl-3-propan-2-ylidenehexa-1,4-dien-2-amine
CID 153556977

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine (CID 174310042) is 2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine is C=C/C=C(/CNCC/C(=C\CC(C)(C)F)C1=C(N)CCC=C1)SC.
What is the InChIKey of 2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine?
The InChIKey is BCJJKTNHUSJXLC-MTMUIEQKSA-N. The full InChI is InChI=1S/C20H31FN2S/c1-5-8-17(24-4)15-23-14-12-16(11-13-20(2,3)21)18-9-6-7-10-19(18)22/h5-6,8-9,11,23H,1,7,10,12-15,22H2,2-4H3/b16-11+,17-8-.
What are the key properties of 2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine?
2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine has a molecular weight of 350.55 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-fluoro-6-methyl-1-[[(2Z)-2-methylsulfanylpenta-2,4-dienyl]amino]hept-3-en-3-yl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 174310042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).