tert-butyl-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamic acid

C16H21ClFNO3 — CID 67316301

IUPACtert-butyl-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamic acid
SMILESCC(C)(C)C(=O)c1c(F)cc(Cl)cc1N(C(=O)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,21,22)
InChIKeyLEGWEAOZDJREJF-UHFFFAOYSA-N
MW329.80 g/mol
LogP4.99
Rot. Bonds2

About tert-butyl-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamic acid

tert-butyl-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamic acid (PubChem CID 67316301) has the molecular formula C16H21ClFNO3 and a molecular weight of 329.80 g/mol. Its IUPAC name is tert-butyl-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamic acid
PubChem CID67316301
Molecular FormulaC16H21ClFNO3
Molecular Weight329.80 g/mol
Exact Mass329.12
IUPAC Nametert-butyl-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamic acid
SMILESCC(C)(C)C(=O)c1c(F)cc(Cl)cc1N(C(=O)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,21,22)
InChIKeyLEGWEAOZDJREJF-UHFFFAOYSA-N
XLogP4.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamic acid?
The IUPAC name of tert-butyl-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamic acid (CID 67316301) is tert-butyl-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamic acid?
The canonical SMILES for tert-butyl-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamic acid is CC(C)(C)C(=O)c1c(F)cc(Cl)cc1N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamic acid?
The InChIKey is LEGWEAOZDJREJF-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,21,22).
What are the key properties of tert-butyl-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamic acid?
tert-butyl-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamic acid has a molecular weight of 329.80 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamic acid is sourced from PubChem (CID 67316301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).