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

C19H17ClF3NO3 — CID 158814606

IUPACtert-butyl N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(C(=O)Cc2ccc(F)cc2F)c1F
InChIInChI=1S/C19H17ClF3NO3/c1-19(2,3)27-18(26)24-14-7-6-12(20)16(17(14)23)15(25)8-10-4-5-11(21)9-13(10)22/h4-7,9H,8H2,1-3H3,(H,24,26)
InChIKeyIVCMOJWYBMZPKR-UHFFFAOYSA-N
MW399.80 g/mol
LogP5.53
Rot. Bonds4

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

tert-butyl N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]carbamate (PubChem CID 158814606) has the molecular formula C19H17ClF3NO3 and a molecular weight of 399.80 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]carbamate
PubChem CID158814606
Molecular FormulaC19H17ClF3NO3
Molecular Weight399.80 g/mol
Exact Mass399.08
IUPAC Nametert-butyl N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(C(=O)Cc2ccc(F)cc2F)c1F
InChIInChI=1S/C19H17ClF3NO3/c1-19(2,3)27-18(26)24-14-7-6-12(20)16(17(14)23)15(25)8-10-4-5-11(21)9-13(10)22/h4-7,9H,8H2,1-3H3,(H,24,26)
InChIKeyIVCMOJWYBMZPKR-UHFFFAOYSA-N
XLogP5.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.80
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
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2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
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tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
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tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]carbamate (CID 158814606) is tert-butyl N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)c(C(=O)Cc2ccc(F)cc2F)c1F.
What is the InChIKey of tert-butyl N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]carbamate?
The InChIKey is IVCMOJWYBMZPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO3/c1-19(2,3)27-18(26)24-14-7-6-12(20)16(17(14)23)15(25)8-10-4-5-11(21)9-13(10)22/h4-7,9H,8H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]carbamate?
tert-butyl N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]carbamate has a molecular weight of 399.80 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]-2-fluorophenyl]carbamate is sourced from PubChem (CID 158814606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).