benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate

C19H15F4NO2 — CID 170463044

IUPACbenzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccc(C(F)(F)F)c1F)OCc1ccccc1
InChIInChI=1S/C19H15F4NO2/c20-17-15(10-6-11-16(17)19(21,22)23)9-4-5-12-24-18(25)26-13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,5,12-13H2,(H,24,25)
InChIKeyRCMMIBORDBJOIX-UHFFFAOYSA-N
MW365.33 g/mol
LogP4.51
Rot. Bonds4

About benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate

benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate (PubChem CID 170463044) has the molecular formula C19H15F4NO2 and a molecular weight of 365.33 g/mol. Its IUPAC name is benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
PubChem CID170463044
Molecular FormulaC19H15F4NO2
Molecular Weight365.33 g/mol
Exact Mass365.10
IUPAC Namebenzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccc(C(F)(F)F)c1F)OCc1ccccc1
InChIInChI=1S/C19H15F4NO2/c20-17-15(10-6-11-16(17)19(21,22)23)9-4-5-12-24-18(25)26-13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,5,12-13H2,(H,24,25)
InChIKeyRCMMIBORDBJOIX-UHFFFAOYSA-N
XLogP4.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463173
benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate
CID 158691990
benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate
CID 170462925
benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate
CID 170462543
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463035
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
benzyl N-[4-(4-amino-2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170462598
benzyl N-[4-[2-(2-aminoethyl)phenyl]but-3-ynyl]carbamate
CID 170462576
benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate
CID 170462528
benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462386

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate (CID 170463044) is benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate is O=C(NCCC#Cc1cccc(C(F)(F)F)c1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The InChIKey is RCMMIBORDBJOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NO2/c20-17-15(10-6-11-16(17)19(21,22)23)9-4-5-12-24-18(25)26-13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,5,12-13H2,(H,24,25).
What are the key properties of benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate has a molecular weight of 365.33 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170463044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).