tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate

C21H25ClFNO3 — CID 68869448

IUPACtert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate
SMILESCOCC(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25ClFNO3/c1-21(2,3)27-20(25)24-17(13-26-4)11-14-5-7-15(8-6-14)16-9-10-19(23)18(22)12-16/h5-10,12,17H,11,13H2,1-4H3,(H,24,25)
InChIKeyAXYKXQVAOPNKTJ-UHFFFAOYSA-N
MW393.89 g/mol
LogP5.23
Rot. Bonds6

About tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate

tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate (PubChem CID 68869448) has the molecular formula C21H25ClFNO3 and a molecular weight of 393.89 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate
PubChem CID68869448
Molecular FormulaC21H25ClFNO3
Molecular Weight393.89 g/mol
Exact Mass393.15
IUPAC Nametert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate
SMILESCOCC(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25ClFNO3/c1-21(2,3)27-20(25)24-17(13-26-4)11-14-5-7-15(8-6-14)16-9-10-19(23)18(22)12-16/h5-10,12,17H,11,13H2,1-4H3,(H,24,25)
InChIKeyAXYKXQVAOPNKTJ-UHFFFAOYSA-N
XLogP5.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.89
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate (CID 68869448) is tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate is COCC(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate?
The InChIKey is AXYKXQVAOPNKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFNO3/c1-21(2,3)27-20(25)24-17(13-26-4)11-14-5-7-15(8-6-14)16-9-10-19(23)18(22)12-16/h5-10,12,17H,11,13H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate?
tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate has a molecular weight of 393.89 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate is sourced from PubChem (CID 68869448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).