(4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate

C15H14F9NO2 — CID 71672331

IUPAC(4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
SMILESCC(C)(C)c1ccc(OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H14F9NO2/c1-11(2,3)8-4-6-9(7-5-8)27-10(26)25-12(13(16,17)18,14(19,20)21)15(22,23)24/h4-7H,1-3H3,(H,25,26)
InChIKeyTWYUKENLUAEHLR-UHFFFAOYSA-N
MW411.26 g/mol
LogP5.50
Rot. Bonds2

About (4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate

(4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate (PubChem CID 71672331) has the molecular formula C15H14F9NO2 and a molecular weight of 411.26 g/mol. Its IUPAC name is (4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name(4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
PubChem CID71672331
Molecular FormulaC15H14F9NO2
Molecular Weight411.26 g/mol
Exact Mass411.09
IUPAC Name(4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
SMILESCC(C)(C)c1ccc(OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H14F9NO2/c1-11(2,3)8-4-6-9(7-5-8)27-10(26)25-12(13(16,17)18,14(19,20)21)15(22,23)24/h4-7H,1-3H3,(H,25,26)
InChIKeyTWYUKENLUAEHLR-UHFFFAOYSA-N
XLogP5.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.26
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-dimethylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
CID 71672361
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
bis(4-tert-butylphenyl) propanedioate
CID 56991121
(4-tert-butylphenyl) N-[4-(hydroxycarbamoyl)phenyl]carbamate
CID 87699269
(4-tert-butylphenoxy)methanethioic S-acid
CID 87914194
(4-hydroxyphenyl) N-tert-butylcarbamate
CID 19747177
(4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
CID 66584101
[4-[2-(4-acetyloxyphenyl)-1,1,1-trifluoropropan-2-yl]phenyl] acetate
CID 141290260
2-[(4-bromophenoxy)carbonylamino]-2-methylpropanoic acid
CID 116819598
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
CID 11411276
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate
CID 126558090

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate?
The IUPAC name of (4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate (CID 71672331) is (4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate.
What is the SMILES notation for (4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate?
The canonical SMILES for (4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate is CC(C)(C)c1ccc(OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate?
The InChIKey is TWYUKENLUAEHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F9NO2/c1-11(2,3)8-4-6-9(7-5-8)27-10(26)25-12(13(16,17)18,14(19,20)21)15(22,23)24/h4-7H,1-3H3,(H,25,26).
What are the key properties of (4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate?
(4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate has a molecular weight of 411.26 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate is sourced from PubChem (CID 71672331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).