benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate

C20H18F3NO3 — CID 170494884

IUPACbenzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cccc(C(=O)C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C20H18F3NO3/c21-20(22,23)18(25)17-11-6-10-15(13-17)7-4-5-12-24-19(26)27-14-16-8-2-1-3-9-16/h1-4,6-11,13H,5,12,14H2,(H,24,26)
InChIKeyPFZJYDCQXFMASS-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.76
Rot. Bonds7

About benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate

benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate (PubChem CID 170494884) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate
PubChem CID170494884
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Namebenzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cccc(C(=O)C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C20H18F3NO3/c21-20(22,23)18(25)17-11-6-10-15(13-17)7-4-5-12-24-19(26)27-14-16-8-2-1-3-9-16/h1-4,6-11,13H,5,12,14H2,(H,24,26)
InChIKeyPFZJYDCQXFMASS-UHFFFAOYSA-N
XLogP4.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate
CID 170494966
benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494526
benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494665
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone
CID 170496577
benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate
CID 170494383
benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate
CID 170494142
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate (CID 170494884) is benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate is O=C(NCCC=Cc1cccc(C(=O)C(F)(F)F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate?
The InChIKey is PFZJYDCQXFMASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c21-20(22,23)18(25)17-11-6-10-15(13-17)7-4-5-12-24-19(26)27-14-16-8-2-1-3-9-16/h1-4,6-11,13H,5,12,14H2,(H,24,26).
What are the key properties of benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate?
benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate has a molecular weight of 377.36 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170494884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).