(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

C21H22F3NO5 — CID 11281720

IUPAC(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H18F3NO.C4H4O4/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;5-3(6)1-2-4(7)8/h2-10,16,21H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLWYQAASTMGTYDI-BTJKTKAUSA-N
MW425.40 g/mol
LogP4.15
Rot. Bonds8

About (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 11281720) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
PubChem CID11281720
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H18F3NO.C4H4O4/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;5-3(6)1-2-4(7)8/h2-10,16,21H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLWYQAASTMGTYDI-BTJKTKAUSA-N
XLogP4.15
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
(3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
CID 25016764
N-methyl-3-[4-(trifluoromethyl)phenoxy]-3-(3-tritiophenyl)propan-1-amine
CID 11758740
N-deuterio-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 138402735
but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 67862670
N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 54285023
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456
N-hydroxy-3-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propanamide
CID 175586540
bis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate
CID 118519712
1-(3-chloro-1-phenylpropoxy)-4-(trifluoromethyl)benzene
CID 12851437
2-(3-benzoylphenyl)-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]propanamide
CID 42633596
methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium
CID 15940193

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (CID 11281720) is (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The InChIKey is LWYQAASTMGTYDI-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H18F3NO.C4H4O4/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;5-3(6)1-2-4(7)8/h2-10,16,21H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 425.40 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 11281720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).