ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate

C18H22F3N3O3 — CID 144521542

IUPACethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
SMILESC=C.CC.CCOC(=O)NC(=O)/C(C#N)=C\Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3O3.C2H6.C2H4/c1-2-23-13(22)20-12(21)9(7-18)8-19-11-5-3-4-10(6-11)14(15,16)17;2*1-2/h3-6,8,19H,2H2,1H3,(H,20,21,22);1-2H3;1-2H2/b9-8-;;
InChIKeyBKVGXCGOJVGQDX-ULDSSAIZSA-N
MW385.39 g/mol
LogP4.63
Rot. Bonds4

About ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate

ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate (PubChem CID 144521542) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
PubChem CID144521542
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Nameethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
SMILESC=C.CC.CCOC(=O)NC(=O)/C(C#N)=C\Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3O3.C2H6.C2H4/c1-2-23-13(22)20-12(21)9(7-18)8-19-11-5-3-4-10(6-11)14(15,16)17;2*1-2/h3-6,8,19H,2H2,1H3,(H,20,21,22);1-2H3;1-2H2/b9-8-;;
InChIKeyBKVGXCGOJVGQDX-ULDSSAIZSA-N
XLogP4.63
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 45034304
[(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid
CID 90197114
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108850662
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
CID 70547626
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043
ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate
CID 170120348
2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845440
ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate
CID 177430018

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate?
The IUPAC name of ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate (CID 144521542) is ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate.
What is the SMILES notation for ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate?
The canonical SMILES for ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate is C=C.CC.CCOC(=O)NC(=O)/C(C#N)=C\Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate?
The InChIKey is BKVGXCGOJVGQDX-ULDSSAIZSA-N. The full InChI is InChI=1S/C14H12F3N3O3.C2H6.C2H4/c1-2-23-13(22)20-12(21)9(7-18)8-19-11-5-3-4-10(6-11)14(15,16)17;2*1-2/h3-6,8,19H,2H2,1H3,(H,20,21,22);1-2H3;1-2H2/b9-8-;;.
What are the key properties of ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate?
ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate has a molecular weight of 385.39 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate is sourced from PubChem (CID 144521542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).