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

C19H23F3N2O — CID 167492934

IUPAC2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-hepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol
SMILESCC/C=C\C=C(C)\C(=N/C/C=C(\C)N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H23F3N2O/c1-4-5-6-7-13(2)18(24-11-10-14(3)23)16-9-8-15(12-17(16)25)19(20,21)22/h5-10,12,25H,4,11,23H2,1-3H3/b6-5-,13-7+,14-10+,24-18+
InChIKeyGTHQOYIJOWTDNS-UJJMZJNZSA-N
MW352.40 g/mol
LogP4.98
Rot. Bonds6

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

2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-hepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol (PubChem CID 167492934) has the molecular formula C19H23F3N2O and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-hepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-hepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol
PubChem CID167492934
Molecular FormulaC19H23F3N2O
Molecular Weight352.40 g/mol
Exact Mass352.18
IUPAC Name2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-hepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol
SMILESCC/C=C\C=C(C)\C(=N/C/C=C(\C)N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H23F3N2O/c1-4-5-6-7-13(2)18(24-11-10-14(3)23)16-9-8-15(12-17(16)25)19(20,21)22/h5-10,12,25H,4,11,23H2,1-3H3/b6-5-,13-7+,14-10+,24-18+
InChIKeyGTHQOYIJOWTDNS-UJJMZJNZSA-N
XLogP4.98
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 54.98
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'}

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

2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol
CID 167492738
(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-[(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
N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanimine
CID 130239193
1-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84696388
2-sulfanyl-5-(trifluoromethyl)phenol
CID 130035062
2-methyl-4-(trifluoromethyl)phenol;hydrochloride
CID 172689490
N'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride
CID 170260176
2-(ethylamino)-5-(trifluoromethyl)phenol
CID 82262951
2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene
CID 154951797
2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
CID 144673212

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-hepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-hepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol (CID 167492934) is 2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-hepta-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)-hepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-hepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol is CC/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)-hepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol?
The InChIKey is GTHQOYIJOWTDNS-UJJMZJNZSA-N. The full InChI is InChI=1S/C19H23F3N2O/c1-4-5-6-7-13(2)18(24-11-10-14(3)23)16-9-8-15(12-17(16)25)19(20,21)22/h5-10,12,25H,4,11,23H2,1-3H3/b6-5-,13-7+,14-10+,24-18+.
What are the key properties of 2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-hepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol?
2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-hepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol has a molecular weight of 352.40 g/mol, XLogP of 4.98, 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)-hepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167492934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).