tert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate

C13H15ClF3NO2 — CID 166539698

IUPACtert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(F)F)c(Cl)c1F
InChIInChI=1S/C13H15ClF3NO2/c1-13(2,3)20-12(19)18-8-5-4-7(6-9(15)16)10(14)11(8)17/h4-5,9H,6H2,1-3H3,(H,18,19)
InChIKeyHRULLDBCNSVZKG-UHFFFAOYSA-N
MW309.72 g/mol
LogP4.63
Rot. Bonds3

About tert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate

tert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate (PubChem CID 166539698) has the molecular formula C13H15ClF3NO2 and a molecular weight of 309.72 g/mol. Its IUPAC name is tert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate
PubChem CID166539698
Molecular FormulaC13H15ClF3NO2
Molecular Weight309.72 g/mol
Exact Mass309.07
IUPAC Nametert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(F)F)c(Cl)c1F
InChIInChI=1S/C13H15ClF3NO2/c1-13(2,3)20-12(19)18-8-5-4-7(6-9(15)16)10(14)11(8)17/h4-5,9H,6H2,1-3H3,(H,18,19)
InChIKeyHRULLDBCNSVZKG-UHFFFAOYSA-N
XLogP4.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 68582591
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2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
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tert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate (CID 166539698) is tert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CC(F)F)c(Cl)c1F.
What is the InChIKey of tert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate?
The InChIKey is HRULLDBCNSVZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO2/c1-13(2,3)20-12(19)18-8-5-4-7(6-9(15)16)10(14)11(8)17/h4-5,9H,6H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate?
tert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate has a molecular weight of 309.72 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate is sourced from PubChem (CID 166539698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).