tert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate

C17H22F3NO3 — CID 167066827

IUPACtert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate
SMILESC=C(OCCC)c1ccc(NC(=O)OC(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO3/c1-6-9-23-11(2)12-7-8-14(13(10-12)17(18,19)20)21-15(22)24-16(3,4)5/h7-8,10H,2,6,9H2,1,3-5H3,(H,21,22)
InChIKeyNBYYBNKHWBMXJD-UHFFFAOYSA-N
MW345.36 g/mol
LogP5.45
Rot. Bonds5

About tert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate (PubChem CID 167066827) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is tert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate
PubChem CID167066827
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nametert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate
SMILESC=C(OCCC)c1ccc(NC(=O)OC(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO3/c1-6-9-23-11(2)12-7-8-14(13(10-12)17(18,19)20)21-15(22)24-16(3,4)5/h7-8,10H,2,6,9H2,1,3-5H3,(H,21,22)
InChIKeyNBYYBNKHWBMXJD-UHFFFAOYSA-N
XLogP5.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.36
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate
CID 164842670
tert-butyl N-[4-acetamido-3-(trifluoromethyl)phenyl]carbamate
CID 56827231
tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate
CID 167964651
tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate
CID 102530973
tert-butyl N-[2-amino-5-ethoxy-4-(trifluoromethyl)phenyl]carbamate
CID 67361421
tert-butyl N-[2-amino-5-hydroxy-4-(trifluoromethyl)phenyl]carbamate
CID 162534713
tert-butyl N-[4-[(2-aminobenzoyl)amino]-3-(trifluoromethyl)phenyl]carbamate
CID 91398764
tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate
CID 54166693
4-(ethylamino)-N-propyl-3-(trifluoromethyl)benzamide
CID 62171618
tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate
CID 164842667
N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide
CID 3657897
tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate
CID 84551483

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate (CID 167066827) is tert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate is C=C(OCCC)c1ccc(NC(=O)OC(C)(C)C)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate?
The InChIKey is NBYYBNKHWBMXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-6-9-23-11(2)12-7-8-14(13(10-12)17(18,19)20)21-15(22)24-16(3,4)5/h7-8,10H,2,6,9H2,1,3-5H3,(H,21,22).
What are the key properties of tert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 345.36 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 167066827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).