tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate

C17H20F5NO2 — CID 66982753

IUPACtert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate
SMILESCC(/C(=C/F)CNC(=O)OC(C)(C)C)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H20F5NO2/c1-10(11-5-13(17(20,21)22)7-14(19)6-11)12(8-18)9-23-15(24)25-16(2,3)4/h5-8,10H,9H2,1-4H3,(H,23,24)/b12-8+
InChIKeyOUKDQDZQZHMEEA-XYOKQWHBSA-N
MW365.34 g/mol
LogP5.33
Rot. Bonds4

About tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate

tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate (PubChem CID 66982753) has the molecular formula C17H20F5NO2 and a molecular weight of 365.34 g/mol. Its IUPAC name is tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate
PubChem CID66982753
Molecular FormulaC17H20F5NO2
Molecular Weight365.34 g/mol
Exact Mass365.14
IUPAC Nametert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate
SMILESCC(/C(=C/F)CNC(=O)OC(C)(C)C)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H20F5NO2/c1-10(11-5-13(17(20,21)22)7-14(19)6-11)12(8-18)9-23-15(24)25-16(2,3)4/h5-8,10H,9H2,1-4H3,(H,23,24)/b12-8+
InChIKeyOUKDQDZQZHMEEA-XYOKQWHBSA-N
XLogP5.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.34
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate
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tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate
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tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
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2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide
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tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methyl]prop-2-enyl]carbamate
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tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate (CID 66982753) is tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate is CC(/C(=C/F)CNC(=O)OC(C)(C)C)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate?
The InChIKey is OUKDQDZQZHMEEA-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H20F5NO2/c1-10(11-5-13(17(20,21)22)7-14(19)6-11)12(8-18)9-23-15(24)25-16(2,3)4/h5-8,10H,9H2,1-4H3,(H,23,24)/b12-8+.
What are the key properties of tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate?
tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate has a molecular weight of 365.34 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate is sourced from PubChem (CID 66982753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).