benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate

C20H20F3NO2 — CID 170494526

IUPACbenzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESCc1cc(C=CCCNC(=O)OCc2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C20H20F3NO2/c1-15-13-16(10-11-18(15)20(21,22)23)7-5-6-12-24-19(25)26-14-17-8-3-2-4-9-17/h2-5,7-11,13H,6,12,14H2,1H3,(H,24,25)
InChIKeyDGUZNFQOADRRRT-UHFFFAOYSA-N
MW363.38 g/mol
LogP5.34
Rot. Bonds6

About benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate

benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170494526) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
PubChem CID170494526
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Namebenzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESCc1cc(C=CCCNC(=O)OCc2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C20H20F3NO2/c1-15-13-16(10-11-18(15)20(21,22)23)7-5-6-12-24-19(25)26-14-17-8-3-2-4-9-17/h2-5,7-11,13H,6,12,14H2,1H3,(H,24,25)
InChIKeyDGUZNFQOADRRRT-UHFFFAOYSA-N
XLogP5.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494665
benzyl N-[4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494524
N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489158
2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid
CID 170494879
benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
CID 170493851
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate
CID 170494884
benzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate
CID 170493786
benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate
CID 170494966
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494545

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate (CID 170494526) is benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate is Cc1cc(C=CCCNC(=O)OCc2ccccc2)ccc1C(F)(F)F.
What is the InChIKey of benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is DGUZNFQOADRRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO2/c1-15-13-16(10-11-18(15)20(21,22)23)7-5-6-12-24-19(25)26-14-17-8-3-2-4-9-17/h2-5,7-11,13H,6,12,14H2,1H3,(H,24,25).
What are the key properties of benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 363.38 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170494526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).