benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate

C19H17ClF3NO2 — CID 170494545

IUPACbenzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc(Cl)cc(C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C19H17ClF3NO2/c20-17-11-15(10-16(12-17)19(21,22)23)8-4-5-9-24-18(25)26-13-14-6-2-1-3-7-14/h1-4,6-8,10-12H,5,9,13H2,(H,24,25)
InChIKeyKXLCBUVKYWXXJW-UHFFFAOYSA-N
MW383.80 g/mol
LogP5.69
Rot. Bonds6

About benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate

benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170494545) has the molecular formula C19H17ClF3NO2 and a molecular weight of 383.80 g/mol. Its IUPAC name is benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
PubChem CID170494545
Molecular FormulaC19H17ClF3NO2
Molecular Weight383.80 g/mol
Exact Mass383.09
IUPAC Namebenzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc(Cl)cc(C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C19H17ClF3NO2/c20-17-11-15(10-16(12-17)19(21,22)23)8-4-5-9-24-18(25)26-13-14-6-2-1-3-7-14/h1-4,6-8,10-12H,5,9,13H2,(H,24,25)
InChIKeyKXLCBUVKYWXXJW-UHFFFAOYSA-N
XLogP5.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.80
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494524
benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate
CID 170493712
benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494981
benzyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170495162
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
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-[3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472117
benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170493848
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate (CID 170494545) is benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate is O=C(NCCC=Cc1cc(Cl)cc(C(F)(F)F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is KXLCBUVKYWXXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO2/c20-17-11-15(10-16(12-17)19(21,22)23)8-4-5-9-24-18(25)26-13-14-6-2-1-3-7-14/h1-4,6-8,10-12H,5,9,13H2,(H,24,25).
What are the key properties of benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 383.80 g/mol, XLogP of 5.69, 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-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170494545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).