ethane;4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol

C21H31F3N2O — CID 145378448

IUPACethane;4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol
SMILESC/C=C(\N=C(\C(C)CC)C1CCCN1)c1ccc(O)c(C(F)(F)F)c1.CC
InChIInChI=1S/C19H25F3N2O.C2H6/c1-4-12(3)18(16-7-6-10-23-16)24-15(5-2)13-8-9-17(25)14(11-13)19(20,21)22;1-2/h5,8-9,11-12,16,23,25H,4,6-7,10H2,1-3H3;1-2H3/b15-5-,24-18-;
InChIKeyAGRRZSKUJQGBIU-CGFVBPHNSA-N
MW384.49 g/mol
LogP6.04
Rot. Bonds5

About ethane;4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol

ethane;4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol (PubChem CID 145378448) has the molecular formula C21H31F3N2O and a molecular weight of 384.49 g/mol. Its IUPAC name is ethane;4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Nameethane;4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol
PubChem CID145378448
Molecular FormulaC21H31F3N2O
Molecular Weight384.49 g/mol
Exact Mass384.24
IUPAC Nameethane;4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol
SMILESC/C=C(\N=C(\C(C)CC)C1CCCN1)c1ccc(O)c(C(F)(F)F)c1.CC
InChIInChI=1S/C19H25F3N2O.C2H6/c1-4-12(3)18(16-7-6-10-23-16)24-15(5-2)13-8-9-17(25)14(11-13)19(20,21)22;1-2/h5,8-9,11-12,16,23,25H,4,6-7,10H2,1-3H3;1-2H3/b15-5-,24-18-;
InChIKeyAGRRZSKUJQGBIU-CGFVBPHNSA-N
XLogP6.04
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.49
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol
CID 145378449
2-methyl-N-[(Z)-1-[4-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-pyrrolidin-2-ylbutan-1-imine
CID 145378489
ethane;2-methyl-1-pyrrolidin-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]butan-1-imine
CID 145056515
methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 145056586
2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide
CID 145056532
(2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 99852704
ethane;4-ethyl-2-(trifluoromethyl)phenol
CID 143680036
4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol
CID 136967991
4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol
CID 82976724
N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119315072
N-[2-[2-(trifluoromethyl)phenoxy]butyl]pyrrolidine-2-carboxamide
CID 119344757
4-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)-3-(trifluoromethyl)aniline
CID 79540658

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol?
The IUPAC name of ethane;4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol (CID 145378448) is ethane;4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for ethane;4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol?
The canonical SMILES for ethane;4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol is C/C=C(\N=C(\C(C)CC)C1CCCN1)c1ccc(O)c(C(F)(F)F)c1.CC.
What is the InChIKey of ethane;4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol?
The InChIKey is AGRRZSKUJQGBIU-CGFVBPHNSA-N. The full InChI is InChI=1S/C19H25F3N2O.C2H6/c1-4-12(3)18(16-7-6-10-23-16)24-15(5-2)13-8-9-17(25)14(11-13)19(20,21)22;1-2/h5,8-9,11-12,16,23,25H,4,6-7,10H2,1-3H3;1-2H3/b15-5-,24-18-;.
What are the key properties of ethane;4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol?
ethane;4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol has a molecular weight of 384.49 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(Z)-1-[(2-methyl-1-pyrrolidin-2-ylbutylidene)amino]prop-1-enyl]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 145378448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).