tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate

C16H20F3NO3 — CID 169468751

IUPACtert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
SMILESCOc1ccc(C(F)(F)F)cc1C=CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO3/c1-15(2,3)23-14(21)20-9-5-6-11-10-12(16(17,18)19)7-8-13(11)22-4/h5-8,10H,9H2,1-4H3,(H,20,21)
InChIKeySFJGIWHDRXYHHA-UHFFFAOYSA-N
MW331.33 g/mol
LogP4.25
Rot. Bonds4

About tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate

tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate (PubChem CID 169468751) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
PubChem CID169468751
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Nametert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
SMILESCOc1ccc(C(F)(F)F)cc1C=CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO3/c1-15(2,3)23-14(21)20-9-5-6-11-10-12(16(17,18)19)7-8-13(11)22-4/h5-8,10H,9H2,1-4H3,(H,20,21)
InChIKeySFJGIWHDRXYHHA-UHFFFAOYSA-N
XLogP4.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468381
3-[2-methoxy-5-(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine
CID 169474783
tert-butyl N-[3-[2-hydrazinyl-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468370
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
tert-butyl N-[3-(4-methoxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169467402
3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 169464681
tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate
CID 170490365
tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169468785
tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
CID 170490325
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491344
tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate
CID 169468365
3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467743

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate (CID 169468751) is tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate is COc1ccc(C(F)(F)F)cc1C=CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The InChIKey is SFJGIWHDRXYHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-15(2,3)23-14(21)20-9-5-6-11-10-12(16(17,18)19)7-8-13(11)22-4/h5-8,10H,9H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate has a molecular weight of 331.33 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169468751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).