2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol

C20H25F3N2O — CID 167492738

IUPAC2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol
SMILESCC/C=C\C(C)=C(C)\C(=N/C/C=C(\C)N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C20H25F3N2O/c1-5-6-7-13(2)15(4)19(25-11-10-14(3)24)17-9-8-16(12-18(17)26)20(21,22)23/h6-10,12,26H,5,11,24H2,1-4H3/b7-6-,14-10+,15-13+,25-19+
InChIKeyNDEAJUORCBJKSF-VIGVMKCBSA-N
MW366.43 g/mol
LogP5.37
Rot. Bonds6

About 2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol

2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol (PubChem CID 167492738) has the molecular formula C20H25F3N2O and a molecular weight of 366.43 g/mol. Its IUPAC name is 2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol
PubChem CID167492738
Molecular FormulaC20H25F3N2O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol
SMILESCC/C=C\C(C)=C(C)\C(=N/C/C=C(\C)N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C20H25F3N2O/c1-5-6-7-13(2)15(4)19(25-11-10-14(3)24)17-9-8-16(12-18(17)26)20(21,22)23/h6-10,12,26H,5,11,24H2,1-4H3/b7-6-,14-10+,15-13+,25-19+
InChIKeyNDEAJUORCBJKSF-VIGVMKCBSA-N
XLogP5.37
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.43
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-hepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol
CID 167492934
2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol
CID 172621325
2-(1-hydroxyethenyl)-5-(trifluoromethyl)phenol
CID 162619024
(E)-4-[[(2E,4Z)-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]-N-propylbut-2-en-2-amine
CID 167492717
2-(ethylamino)-5-(trifluoromethyl)phenol
CID 82262951
2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
CID 144673212
1-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84696388
2-sulfanyl-5-(trifluoromethyl)phenol
CID 130035062
3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid
CID 123991145
2-methyl-4-(trifluoromethyl)phenol;hydrochloride
CID 172689490
1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene
CID 166855001
N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanimine
CID 130239193

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol (CID 167492738) is 2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol is CC/C=C\C(C)=C(C)\C(=N/C/C=C(\C)N)c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol?
The InChIKey is NDEAJUORCBJKSF-VIGVMKCBSA-N. The full InChI is InChI=1S/C20H25F3N2O/c1-5-6-7-13(2)15(4)19(25-11-10-14(3)24)17-9-8-16(12-18(17)26)20(21,22)23/h6-10,12,26H,5,11,24H2,1-4H3/b7-6-,14-10+,15-13+,25-19+.
What are the key properties of 2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol?
2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol has a molecular weight of 366.43 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167492738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).