[3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate

C19H16F3NO3 — CID 68874990

IUPAC[3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc(C(=O)C=Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO3/c1-23(2)18(25)26-15-8-5-7-14(12-15)17(24)11-10-13-6-3-4-9-16(13)19(20,21)22/h3-12H,1-2H3
InChIKeyBQOPRQUESFTPCV-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.66
Rot. Bonds4

About [3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate

[3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate (PubChem CID 68874990) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is [3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate
PubChem CID68874990
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name[3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc(C(=O)C=Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO3/c1-23(2)18(25)26-15-8-5-7-14(12-15)17(24)11-10-13-6-3-4-9-16(13)19(20,21)22/h3-12H,1-2H3
InChIKeyBQOPRQUESFTPCV-UHFFFAOYSA-N
XLogP4.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-methoxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 90228087
phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
CID 122188870
[4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate
CID 134150003
(E)-1-(3-methoxyphenyl)-3-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 90090497
2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 9037385
[2-methoxy-6-(3-oxo-3-phenylprop-1-enyl)phenyl] N,N-dimethylcarbamate
CID 4901706
[3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] N-ethyl-N-methylcarbamate
CID 134134429
2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 9037384
(E)-3-phenyl-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 146008205
(E)-3-(2-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 141495067
[3-[2-(trifluoromethyl)benzoyl]phenyl] acetate
CID 24722930
(E)-1-(2,5-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8832351

Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate (CID 68874990) is [3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1cccc(C(=O)C=Cc2ccccc2C(F)(F)F)c1.
What is the InChIKey of [3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is BQOPRQUESFTPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-23(2)18(25)26-15-8-5-7-14(12-15)17(24)11-10-13-6-3-4-9-16(13)19(20,21)22/h3-12H,1-2H3.
What are the key properties of [3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate?
[3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 363.34 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 68874990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).