[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate

C20H27F6NO2 — CID 3831694

IUPAC[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
SMILESCCC(NC(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H27F6NO2/c1-7-18(19(21,22)23,20(24,25)26)27-15(28)29-14-10-8-13(9-11-14)17(5,6)12-16(2,3)4/h8-11H,7,12H2,1-6H3,(H,27,28)
InChIKeyLRNOYIMIQYFVCL-UHFFFAOYSA-N
MW427.43 g/mol
LogP6.76
Rot. Bonds5

About [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate

[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate (PubChem CID 3831694) has the molecular formula C20H27F6NO2 and a molecular weight of 427.43 g/mol. Its IUPAC name is [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate.

Molecular Properties

Compound Name[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
PubChem CID3831694
Molecular FormulaC20H27F6NO2
Molecular Weight427.43 g/mol
Exact Mass427.19
IUPAC Name[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
SMILESCCC(NC(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H27F6NO2/c1-7-18(19(21,22)23,20(24,25)26)27-15(28)29-14-10-8-13(9-11-14)17(5,6)12-16(2,3)4/h8-11H,7,12H2,1-6H3,(H,27,28)
InChIKeyLRNOYIMIQYFVCL-UHFFFAOYSA-N
XLogP6.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Tert-butylphenyl sec-butylcarbamate
CID 124542
p-tert-Butylphenyl methylcarbamate
CID 75814
(4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 118720714
(4-tert-butylphenyl) N-[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 118720729
Phenol, p-tert-butyl-, carbamate
CID 3040323
Naphthalen-2-yl [1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
CID 1249103
[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] N-methylcarbamate
CID 66593430
[3-(1,1,1-trifluoro-2-methylbutan-2-yl)phenyl] N-methylcarbamate
CID 66593533
Phenol, 2-allyl-4-tert-butyl-, carbamate
CID 206643
2,3,6-Trimethylphenyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
CID 3745854
2,3-Bis(4-carbamoyloxy-2-fluorophenyl)-2,3-dimethylbutane
CID 13800347
4-(1,1,3,3-Tetramethylbutyl)phenyl 2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethylcarbamate
CID 585036

Frequently Asked Questions

What is the IUPAC name of [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The IUPAC name of [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate (CID 3831694) is [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate.
What is the SMILES notation for [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The canonical SMILES for [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate is CCC(NC(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The InChIKey is LRNOYIMIQYFVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F6NO2/c1-7-18(19(21,22)23,20(24,25)26)27-15(28)29-14-10-8-13(9-11-14)17(5,6)12-16(2,3)4/h8-11H,7,12H2,1-6H3,(H,27,28).
What are the key properties of [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate has a molecular weight of 427.43 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate is sourced from PubChem (CID 3831694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).