ethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide

C26H36BF3N2O3 — CID 155732749

IUPACethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(Nc2cccc(C(F)(F)F)c2)c1.CC.CC
InChIInChI=1S/C22H24BF3N2O3.2C2H6/c1-6-19(29)28-16-10-11-17(23-30-20(2,3)21(4,5)31-23)18(13-16)27-15-9-7-8-14(12-15)22(24,25)26;2*1-2/h6-13,27H,1H2,2-5H3,(H,28,29);2*1-2H3
InChIKeyZXTYLONWZJNXES-UHFFFAOYSA-N
MW492.39 g/mol
LogP6.93
Rot. Bonds5

About ethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide

ethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide (PubChem CID 155732749) has the molecular formula C26H36BF3N2O3 and a molecular weight of 492.39 g/mol. Its IUPAC name is ethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide.

Molecular Properties

Compound Nameethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide
PubChem CID155732749
Molecular FormulaC26H36BF3N2O3
Molecular Weight492.39 g/mol
Exact Mass492.28
IUPAC Nameethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(Nc2cccc(C(F)(F)F)c2)c1.CC.CC
InChIInChI=1S/C22H24BF3N2O3.2C2H6/c1-6-19(29)28-16-10-11-17(23-30-20(2,3)21(4,5)31-23)18(13-16)27-15-9-7-8-14(12-15)22(24,25)26;2*1-2/h6-13,27H,1H2,2-5H3,(H,28,29);2*1-2H3
InChIKeyZXTYLONWZJNXES-UHFFFAOYSA-N
XLogP6.93
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
N-[2-hydroxy-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 175411837
N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide
CID 144945731
N-[(1R)-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 162687862
(E)-4-methyl-N-[3-(trifluoromethyl)phenyl]pent-2-enamide
CID 127125729
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 68812082
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 166420789
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 171507112
ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135698
(Z)-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 1475994

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide?
The IUPAC name of ethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide (CID 155732749) is ethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide.
What is the SMILES notation for ethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide?
The canonical SMILES for ethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(Nc2cccc(C(F)(F)F)c2)c1.CC.CC.
What is the InChIKey of ethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide?
The InChIKey is ZXTYLONWZJNXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BF3N2O3.2C2H6/c1-6-19(29)28-16-10-11-17(23-30-20(2,3)21(4,5)31-23)18(13-16)27-15-9-7-8-14(12-15)22(24,25)26;2*1-2/h6-13,27H,1H2,2-5H3,(H,28,29);2*1-2H3.
What are the key properties of ethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide?
ethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide has a molecular weight of 492.39 g/mol, XLogP of 6.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide is sourced from PubChem (CID 155732749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).