(3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate

C13H10F9NO2 — CID 71672361

IUPAC(3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
SMILESCc1cc(C)cc(OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C13H10F9NO2/c1-6-3-7(2)5-8(4-6)25-9(24)23-10(11(14,15)16,12(17,18)19)13(20,21)22/h3-5H,1-2H3,(H,23,24)
InChIKeyCIGIZTUQSIJAMX-UHFFFAOYSA-N
MW383.21 g/mol
LogP4.82
Rot. Bonds2

About (3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate

(3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate (PubChem CID 71672361) has the molecular formula C13H10F9NO2 and a molecular weight of 383.21 g/mol. Its IUPAC name is (3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
PubChem CID71672361
Molecular FormulaC13H10F9NO2
Molecular Weight383.21 g/mol
Exact Mass383.06
IUPAC Name(3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
SMILESCc1cc(C)cc(OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C13H10F9NO2/c1-6-3-7(2)5-8(4-6)25-9(24)23-10(11(14,15)16,12(17,18)19)13(20,21)22/h3-5H,1-2H3,(H,23,24)
InChIKeyCIGIZTUQSIJAMX-UHFFFAOYSA-N
XLogP4.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate?
The IUPAC name of (3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate (CID 71672361) is (3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate.
What is the SMILES notation for (3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate?
The canonical SMILES for (3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate is Cc1cc(C)cc(OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of (3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate?
The InChIKey is CIGIZTUQSIJAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F9NO2/c1-6-3-7(2)5-8(4-6)25-9(24)23-10(11(14,15)16,12(17,18)19)13(20,21)22/h3-5H,1-2H3,(H,23,24).
What are the key properties of (3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate?
(3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate has a molecular weight of 383.21 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate is sourced from PubChem (CID 71672361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).