(2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

C15H8Cl2F3NO4 — CID 1192885

IUPAC(2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESO=C(N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)Oc1ccccc1Cl
InChIInChI=1S/C15H8Cl2F3NO4/c16-8-5-6-11-12(7-8)25-15(24-11,14(18,19)20)21-13(22)23-10-4-2-1-3-9(10)17/h1-7H,(H,21,22)/t15-/m0/s1
InChIKeyXLRHWADGRKEQIB-HNNXBMFYSA-N
MW394.13 g/mol
LogP4.77
Rot. Bonds2

About (2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

(2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 1192885) has the molecular formula C15H8Cl2F3NO4 and a molecular weight of 394.13 g/mol. Its IUPAC name is (2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Name(2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID1192885
Molecular FormulaC15H8Cl2F3NO4
Molecular Weight394.13 g/mol
Exact Mass392.98
IUPAC Name(2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESO=C(N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)Oc1ccccc1Cl
InChIInChI=1S/C15H8Cl2F3NO4/c16-8-5-6-11-12(7-8)25-15(24-11,14(18,19)20)21-13(22)23-10-4-2-1-3-9(10)17/h1-7H,(H,21,22)/t15-/m0/s1
InChIKeyXLRHWADGRKEQIB-HNNXBMFYSA-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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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of (2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 1192885) is (2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for (2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for (2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is O=C(N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is XLRHWADGRKEQIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H8Cl2F3NO4/c16-8-5-6-11-12(7-8)25-15(24-11,14(18,19)20)21-13(22)23-10-4-2-1-3-9(10)17/h1-7H,(H,21,22)/t15-/m0/s1.
What are the key properties of (2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
(2-chlorophenyl) N-[(2S)-5-chloro-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 (2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 1192885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).