[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate

C19H25F6NO2 — CID 585036

IUPAC[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H25F6NO2/c1-15(2,3)11-16(4,5)12-7-9-13(10-8-12)28-14(27)26-17(6,18(20,21)22)19(23,24)25/h7-10H,11H2,1-6H3,(H,26,27)
InChIKeyWYJCESOXVSTMSC-UHFFFAOYSA-N
MW413.40 g/mol
LogP6.37
Rot. Bonds4

About [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate

[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate (PubChem CID 585036) has the molecular formula C19H25F6NO2 and a molecular weight of 413.40 g/mol. Its IUPAC name is [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
PubChem CID585036
Molecular FormulaC19H25F6NO2
Molecular Weight413.40 g/mol
Exact Mass413.18
IUPAC Name[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H25F6NO2/c1-15(2,3)11-16(4,5)12-7-9-13(10-8-12)28-14(27)26-17(6,18(20,21)22)19(23,24)25/h7-10H,11H2,1-6H3,(H,26,27)
InChIKeyWYJCESOXVSTMSC-UHFFFAOYSA-N
XLogP6.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
The IUPAC name of [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate (CID 585036) is [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
The canonical SMILES for [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate is CC(C)(C)CC(C)(C)c1ccc(OC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
The InChIKey is WYJCESOXVSTMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F6NO2/c1-15(2,3)11-16(4,5)12-7-9-13(10-8-12)28-14(27)26-17(6,18(20,21)22)19(23,24)25/h7-10H,11H2,1-6H3,(H,26,27).
What are the key properties of [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate?
[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 413.40 g/mol, XLogP of 6.37, 4 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-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 585036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).