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

C19H19F3N2O2 — CID 170494665

IUPACbenzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESNc1ccc(C=CCCNC(=O)OCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C19H19F3N2O2/c20-19(21,22)16-12-14(9-10-17(16)23)6-4-5-11-24-18(25)26-13-15-7-2-1-3-8-15/h1-4,6-10,12H,5,11,13,23H2,(H,24,25)
InChIKeyGTXJDVCSPBLUEG-UHFFFAOYSA-N
MW364.37 g/mol
LogP4.62
Rot. Bonds6

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

benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170494665) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
PubChem CID170494665
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Namebenzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESNc1ccc(C=CCCNC(=O)OCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C19H19F3N2O2/c20-19(21,22)16-12-14(9-10-17(16)23)6-4-5-11-24-18(25)26-13-15-7-2-1-3-8-15/h1-4,6-10,12H,5,11,13,23H2,(H,24,25)
InChIKeyGTXJDVCSPBLUEG-UHFFFAOYSA-N
XLogP4.62
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494526
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-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472106
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
benzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate
CID 170494425
benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494545
benzyl N-[4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494524
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494981

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate (CID 170494665) is benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate is Nc1ccc(C=CCCNC(=O)OCc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is GTXJDVCSPBLUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c20-19(21,22)16-12-14(9-10-17(16)23)6-4-5-11-24-18(25)26-13-15-7-2-1-3-8-15/h1-4,6-10,12H,5,11,13,23H2,(H,24,25).
What are the key properties of benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 364.37 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170494665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).