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

C12H14F3NO2 — CID 89494044

IUPAC(4-methylphenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
SMILESCc1ccc(OC(=O)NC(C)(C)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2/c1-8-4-6-9(7-5-8)18-10(17)16-11(2,3)12(13,14)15/h4-7H,1-3H3,(H,16,17)
InChIKeyUBXCOUSMCVTIAS-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.42
Rot. Bonds2

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

(4-methylphenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate (PubChem CID 89494044) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is (4-methylphenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name(4-methylphenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
PubChem CID89494044
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name(4-methylphenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
SMILESCc1ccc(OC(=O)NC(C)(C)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2/c1-8-4-6-9(7-5-8)18-10(17)16-11(2,3)12(13,14)15/h4-7H,1-3H3,(H,16,17)
InChIKeyUBXCOUSMCVTIAS-UHFFFAOYSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?
The IUPAC name of (4-methylphenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate (CID 89494044) is (4-methylphenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for (4-methylphenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?
The canonical SMILES for (4-methylphenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate is Cc1ccc(OC(=O)NC(C)(C)C(F)(F)F)cc1.
What is the InChIKey of (4-methylphenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?
The InChIKey is UBXCOUSMCVTIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-8-4-6-9(7-5-8)18-10(17)16-11(2,3)12(13,14)15/h4-7H,1-3H3,(H,16,17).
What are the key properties of (4-methylphenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?
(4-methylphenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 261.24 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 89494044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).