[(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine

C21H23F3N2 — CID 143640310

IUPAC[(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine
SMILESCc1ccc(C)c(-c2ccc(=C(N)C3(C(F)(F)F)CCC3)/c(=C\N)c2)c1
InChIInChI=1S/C21H23F3N2/c1-13-4-5-14(2)18(10-13)15-6-7-17(16(11-15)12-25)19(26)20(8-3-9-20)21(22,23)24/h4-7,10-12H,3,8-9,25-26H2,1-2H3/b16-12-,19-17?
InChIKeyIKXRIVCDFHTZQH-BXJNYOTISA-N
MW360.42 g/mol
LogP3.47
Rot. Bonds2

About [(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine

[(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine (PubChem CID 143640310) has the molecular formula C21H23F3N2 and a molecular weight of 360.42 g/mol. Its IUPAC name is [(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine.

Molecular Properties

Compound Name[(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine
PubChem CID143640310
Molecular FormulaC21H23F3N2
Molecular Weight360.42 g/mol
Exact Mass360.18
IUPAC Name[(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine
SMILESCc1ccc(C)c(-c2ccc(=C(N)C3(C(F)(F)F)CCC3)/c(=C\N)c2)c1
InChIInChI=1S/C21H23F3N2/c1-13-4-5-14(2)18(10-13)15-6-7-17(16(11-15)12-25)19(26)20(8-3-9-20)21(22,23)24/h4-7,10-12H,3,8-9,25-26H2,1-2H3/b16-12-,19-17?
InChIKeyIKXRIVCDFHTZQH-BXJNYOTISA-N
XLogP3.47
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine?
The IUPAC name of [(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine (CID 143640310) is [(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine.
What is the SMILES notation for [(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine?
The canonical SMILES for [(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine is Cc1ccc(C)c(-c2ccc(=C(N)C3(C(F)(F)F)CCC3)/c(=C\N)c2)c1.
What is the InChIKey of [(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine?
The InChIKey is IKXRIVCDFHTZQH-BXJNYOTISA-N. The full InChI is InChI=1S/C21H23F3N2/c1-13-4-5-14(2)18(10-13)15-6-7-17(16(11-15)12-25)19(26)20(8-3-9-20)21(22,23)24/h4-7,10-12H,3,8-9,25-26H2,1-2H3/b16-12-,19-17?.
What are the key properties of [(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine?
[(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine has a molecular weight of 360.42 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z)-6-(aminomethylidene)-4-(2,5-dimethylphenyl)cyclohexa-2,4-dien-1-ylidene]-[1-(trifluoromethyl)cyclobutyl]methanamine is sourced from PubChem (CID 143640310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).