tert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate

C16H21ClFNO3 — CID 91285128

IUPACtert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)cc(F)c1C(=O)C(C)(C)C
InChIInChI=1S/C16H21ClFNO3/c1-15(2,3)13(20)12-10(18)7-9(17)8-11(12)19-14(21)22-16(4,5)6/h7-8H,1-6H3,(H,19,21)
InChIKeyFFPMUSWVMVOKNU-UHFFFAOYSA-N
MW329.80 g/mol
LogP5.05
Rot. Bonds2

About tert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate

tert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate (PubChem CID 91285128) has the molecular formula C16H21ClFNO3 and a molecular weight of 329.80 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate
PubChem CID91285128
Molecular FormulaC16H21ClFNO3
Molecular Weight329.80 g/mol
Exact Mass329.12
IUPAC Nametert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)cc(F)c1C(=O)C(C)(C)C
InChIInChI=1S/C16H21ClFNO3/c1-15(2,3)13(20)12-10(18)7-9(17)8-11(12)19-14(21)22-16(4,5)6/h7-8H,1-6H3,(H,19,21)
InChIKeyFFPMUSWVMVOKNU-UHFFFAOYSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.80
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
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tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
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tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate
CID 69110389
[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azanium
CID 144745130
tert-butyl N-(5-chloro-2-oxo-1H-pyridin-3-yl)carbamate
CID 138675843
tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
CID 84810121
tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate (CID 91285128) is tert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)cc(F)c1C(=O)C(C)(C)C.
What is the InChIKey of tert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate?
The InChIKey is FFPMUSWVMVOKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO3/c1-15(2,3)13(20)12-10(18)7-9(17)8-11(12)19-14(21)22-16(4,5)6/h7-8H,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate?
tert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate has a molecular weight of 329.80 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate is sourced from PubChem (CID 91285128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).