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

C15H10F3NO4 — CID 888654

IUPACphenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESO=C(NC1(C(F)(F)F)Oc2ccccc2O1)Oc1ccccc1
InChIInChI=1S/C15H10F3NO4/c16-14(17,18)15(22-11-8-4-5-9-12(11)23-15)19-13(20)21-10-6-2-1-3-7-10/h1-9H,(H,19,20)
InChIKeyLBBLLVYWVGLZFV-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.46
Rot. Bonds2

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

phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 888654) has the molecular formula C15H10F3NO4 and a molecular weight of 325.24 g/mol. Its IUPAC name is phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID888654
Molecular FormulaC15H10F3NO4
Molecular Weight325.24 g/mol
Exact Mass325.06
IUPAC Namephenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESO=C(NC1(C(F)(F)F)Oc2ccccc2O1)Oc1ccccc1
InChIInChI=1S/C15H10F3NO4/c16-14(17,18)15(22-11-8-4-5-9-12(11)23-15)19-13(20)21-10-6-2-1-3-7-10/h1-9H,(H,19,20)
InChIKeyLBBLLVYWVGLZFV-UHFFFAOYSA-N
XLogP3.46
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

S-phenyl (2-(trifluoromethyl)benzo[d][1,3]dioxol-2-yl)carbamothioate
CID 757728
2,2,2-trifluoro-N-(2-(trifluoromethyl)benzo[d][1,3]dioxol-2-yl)acetamide
CID 680715
2,2,2-trifluoro-N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide
CID 2303953
2-(Trifluoromethyl)-1,3-dioxaindan-2-amine
CID 15033371
4-Methylphenyl 2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 680700
[2-(Trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 746383
3,3-diethyl-1-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea
CID 756412
Cyclohexyl (2-(trifluoromethyl)benzo[d][1,3]dioxol-2-yl)carbamate
CID 757726
N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2-(trifluoromethyl)-1,3-benzodioxol-2-amine
CID 1242905
phenyl N-(1,1,1,3,3,3-hexafluoro-2-phenoxypropan-2-yl)carbamate
CID 2729320
Methyl [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1540599
2-Isocyanato-2-trifluoromethyl-benzo[1,3]dioxole
CID 14296768

Frequently Asked Questions

What is the IUPAC name of phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 888654) is phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is O=C(NC1(C(F)(F)F)Oc2ccccc2O1)Oc1ccccc1.
What is the InChIKey of phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is LBBLLVYWVGLZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO4/c16-14(17,18)15(22-11-8-4-5-9-12(11)23-15)19-13(20)21-10-6-2-1-3-7-10/h1-9H,(H,19,20).
What are the key properties of phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 325.24 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 888654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).