butyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate

C14H16F3NO2 — CID 71733806

IUPACbutyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate
SMILESCCCCOC(=O)/C=C\Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-2-3-10-20-13(19)8-9-18-12-7-5-4-6-11(12)14(15,16)17/h4-9,18H,2-3,10H2,1H3/b9-8-
InChIKeyNSDSQFIQKPGVDH-HJWRWDBZSA-N
MW287.28 g/mol
LogP3.97
Rot. Bonds6

About butyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate

butyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate (PubChem CID 71733806) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is butyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate
PubChem CID71733806
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Namebutyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate
SMILESCCCCOC(=O)/C=C\Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-2-3-10-20-13(19)8-9-18-12-7-5-4-6-11(12)14(15,16)17/h4-9,18H,2-3,10H2,1H3/b9-8-
InChIKeyNSDSQFIQKPGVDH-HJWRWDBZSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Phenylaminomethylene-malonic acid diethyl ester
CID 264327
Diethyl 2-(2-fluoroanilinomethylene)malonate
CID 1799102
Diethyl 2-(2-toluidinomethylene)malonate
CID 4221076
Ethyl 2-cyano-3-(5-fluoro-2-methylanilino)acrylate
CID 2728519
(3E)-3-[1-[2-(trifluoromethyl)anilino]ethylidene]oxolan-2-one
CID 16195102
Diethyl 2-[(2,5-dimethylanilino)methylene]malonate
CID 2728229
5J-040
CID 2806377
1,3-Diethyl 2-{[(2,3-dimethylphenyl)amino]methylidene}propanedioate
CID 2267597
1,3-Diethyl 2-{[(2,4-dimethylphenyl)amino]methylidene}propanedioate
CID 3833828
Diethyl 2-((p-tolylamino)methylene)malonate
CID 3851642
Diethyl 2-[(4-fluoroanilino)methylene]malonate
CID 595792
ethyl (2E)-2-cyano-3-[(4-fluorophenyl)amino]prop-2-enoate
CID 718541

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate?
The IUPAC name of butyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate (CID 71733806) is butyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate.
What is the SMILES notation for butyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate?
The canonical SMILES for butyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate is CCCCOC(=O)/C=C\Nc1ccccc1C(F)(F)F.
What is the InChIKey of butyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate?
The InChIKey is NSDSQFIQKPGVDH-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-2-3-10-20-13(19)8-9-18-12-7-5-4-6-11(12)14(15,16)17/h4-9,18H,2-3,10H2,1H3/b9-8-.
What are the key properties of butyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate?
butyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate has a molecular weight of 287.28 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate is sourced from PubChem (CID 71733806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).