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

C18H17F3N2O2 — CID 170494425

IUPACbenzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cnccc1C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C18H17F3N2O2/c19-18(20,21)16-9-11-22-12-15(16)8-4-5-10-23-17(24)25-13-14-6-2-1-3-7-14/h1-4,6-9,11-12H,5,10,13H2,(H,23,24)
InChIKeyVKKXPZJKQAAPRH-UHFFFAOYSA-N
MW350.34 g/mol
LogP4.43
Rot. Bonds6

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

benzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate (PubChem CID 170494425) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is benzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate
PubChem CID170494425
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Namebenzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cnccc1C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C18H17F3N2O2/c19-18(20,21)16-9-11-22-12-15(16)8-4-5-10-23-17(24)25-13-14-6-2-1-3-7-14/h1-4,6-9,11-12H,5,10,13H2,(H,23,24)
InChIKeyVKKXPZJKQAAPRH-UHFFFAOYSA-N
XLogP4.43
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.43
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

benzyl N-[4-(4-chloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493492
benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494665
benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493458
benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494526
benzyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170495162
benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367
benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744
benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate
CID 170494099
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate
CID 170494331
benzyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493768
benzyl N-(4-quinolin-8-ylbut-3-enyl)carbamate
CID 170494232

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate (CID 170494425) is benzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate is O=C(NCCC=Cc1cnccc1C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate?
The InChIKey is VKKXPZJKQAAPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c19-18(20,21)16-9-11-22-12-15(16)8-4-5-10-23-17(24)25-13-14-6-2-1-3-7-14/h1-4,6-9,11-12H,5,10,13H2,(H,23,24).
What are the key properties of benzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate?
benzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate has a molecular weight of 350.34 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate is sourced from PubChem (CID 170494425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).