phenyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

C15H8Cl2F3NO4 — CID 1242880

IUPACphenyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESO=C(NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1)Oc1ccccc1
InChIInChI=1S/C15H8Cl2F3NO4/c16-9-6-11-12(7-10(9)17)25-15(24-11,14(18,19)20)21-13(22)23-8-4-2-1-3-5-8/h1-7H,(H,21,22)
InChIKeyKIRROZDEMSFVAJ-UHFFFAOYSA-N
MW394.13 g/mol
LogP4.77
Rot. Bonds2

About phenyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

phenyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 1242880) has the molecular formula C15H8Cl2F3NO4 and a molecular weight of 394.13 g/mol. Its IUPAC name is phenyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID1242880
Molecular FormulaC15H8Cl2F3NO4
Molecular Weight394.13 g/mol
Exact Mass392.98
IUPAC Namephenyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESO=C(NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1)Oc1ccccc1
InChIInChI=1S/C15H8Cl2F3NO4/c16-9-6-11-12(7-10(9)17)25-15(24-11,14(18,19)20)21-13(22)23-8-4-2-1-3-5-8/h1-7H,(H,21,22)
InChIKeyKIRROZDEMSFVAJ-UHFFFAOYSA-N
XLogP4.77
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.13
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 888654
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CID 680721
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CID 2160829
CID 2160829
CID 3106371
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CID 4426387
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CID 580258
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CID 680723
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CID 3988178
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CID 14296770
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CID 680717
CID 680717

Frequently Asked Questions

What is the IUPAC name of phenyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of phenyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 1242880) is phenyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for phenyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for phenyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is O=C(NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1)Oc1ccccc1.
What is the InChIKey of phenyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is KIRROZDEMSFVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F3NO4/c16-9-6-11-12(7-10(9)17)25-15(24-11,14(18,19)20)21-13(22)23-8-4-2-1-3-5-8/h1-7H,(H,21,22).
What are the key properties of phenyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
phenyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 394.13 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 1242880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).