(1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,4-dimethylphenyl)carbamate

C13H16F3NO2 — CID 123176267

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,4-dimethylphenyl)carbamate
SMILESCc1ccc(NC(=O)OC(C)(C)C(F)(F)F)cc1C
InChIInChI=1S/C13H16F3NO2/c1-8-5-6-10(7-9(8)2)17-11(18)19-12(3,4)13(14,15)16/h5-7H,1-4H3,(H,17,18)
InChIKeyKKYQADLZVRGHHT-UHFFFAOYSA-N
MW275.27 g/mol
LogP4.19
Rot. Bonds2

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,4-dimethylphenyl)carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,4-dimethylphenyl)carbamate (PubChem CID 123176267) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,4-dimethylphenyl)carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,4-dimethylphenyl)carbamate
PubChem CID123176267
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,4-dimethylphenyl)carbamate
SMILESCc1ccc(NC(=O)OC(C)(C)C(F)(F)F)cc1C
InChIInChI=1S/C13H16F3NO2/c1-8-5-6-10(7-9(8)2)17-11(18)19-12(3,4)13(14,15)16/h5-7H,1-4H3,(H,17,18)
InChIKeyKKYQADLZVRGHHT-UHFFFAOYSA-N
XLogP4.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,4-dimethylphenyl)carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,4-dimethylphenyl)carbamate (CID 123176267) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,4-dimethylphenyl)carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,4-dimethylphenyl)carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,4-dimethylphenyl)carbamate is Cc1ccc(NC(=O)OC(C)(C)C(F)(F)F)cc1C.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,4-dimethylphenyl)carbamate?
The InChIKey is KKYQADLZVRGHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-8-5-6-10(7-9(8)2)17-11(18)19-12(3,4)13(14,15)16/h5-7H,1-4H3,(H,17,18).
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,4-dimethylphenyl)carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,4-dimethylphenyl)carbamate has a molecular weight of 275.27 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-(3,4-dimethylphenyl)carbamate is sourced from PubChem (CID 123176267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).