tert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate

C16H16F6N2O2 — CID 142495438

IUPACtert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(CC#N)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H16F6N2O2/c1-13(2,3)26-12(25)24-11-6-4-10(5-7-11)14(8-9-23,15(17,18)19)16(20,21)22/h4-7H,8H2,1-3H3,(H,24,25)
InChIKeyLOEBUKUUQCPPSJ-UHFFFAOYSA-N
MW382.30 g/mol
LogP5.31
Rot. Bonds3

About tert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate

tert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate (PubChem CID 142495438) has the molecular formula C16H16F6N2O2 and a molecular weight of 382.30 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate
PubChem CID142495438
Molecular FormulaC16H16F6N2O2
Molecular Weight382.30 g/mol
Exact Mass382.11
IUPAC Nametert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(CC#N)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H16F6N2O2/c1-13(2,3)26-12(25)24-11-6-4-10(5-7-11)14(8-9-23,15(17,18)19)16(20,21)22/h4-7H,8H2,1-3H3,(H,24,25)
InChIKeyLOEBUKUUQCPPSJ-UHFFFAOYSA-N
XLogP5.31
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.30
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 103818452
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tert-butyl N-(4-sulfanylphenyl)carbamate
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tert-butyl N-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamate
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tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
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tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate
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tert-butyl N-(4-propan-2-ylphenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate (CID 142495438) is tert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(CC#N)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate?
The InChIKey is LOEBUKUUQCPPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N2O2/c1-13(2,3)26-12(25)24-11-6-4-10(5-7-11)14(8-9-23,15(17,18)19)16(20,21)22/h4-7H,8H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate?
tert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate has a molecular weight of 382.30 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate is sourced from PubChem (CID 142495438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).