tert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate

C15H19F2NO2 — CID 118054561

IUPACtert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate
SMILESC=C[C@@H](NC(=O)OC(C)(C)C)c1cc(F)cc(CF)c1
InChIInChI=1S/C15H19F2NO2/c1-5-13(18-14(19)20-15(2,3)4)11-6-10(9-16)7-12(17)8-11/h5-8,13H,1,9H2,2-4H3,(H,18,19)/t13-/m1/s1
InChIKeyRWIKCEFZSCZPJS-CYBMUJFWSA-N
MW283.32 g/mol
LogP4.05
Rot. Bonds4

About tert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate

tert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate (PubChem CID 118054561) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate
PubChem CID118054561
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nametert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate
SMILESC=C[C@@H](NC(=O)OC(C)(C)C)c1cc(F)cc(CF)c1
InChIInChI=1S/C15H19F2NO2/c1-5-13(18-14(19)20-15(2,3)4)11-6-10(9-16)7-12(17)8-11/h5-8,13H,1,9H2,2-4H3,(H,18,19)/t13-/m1/s1
InChIKeyRWIKCEFZSCZPJS-CYBMUJFWSA-N
XLogP4.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enylcarbamic acid
CID 118046671
tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate
CID 20726934
tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168741405
3-[(3,5-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 105403730
tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 118054562
(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 69270454
methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170790955
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
CID 86651093
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate (CID 118054561) is tert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate is C=C[C@@H](NC(=O)OC(C)(C)C)c1cc(F)cc(CF)c1.
What is the InChIKey of tert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate?
The InChIKey is RWIKCEFZSCZPJS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-5-13(18-14(19)20-15(2,3)4)11-6-10(9-16)7-12(17)8-11/h5-8,13H,1,9H2,2-4H3,(H,18,19)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate?
tert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate has a molecular weight of 283.32 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 118054561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).