[4-[1,1,1-trifluoro-4-hydroxy-2-(trifluoromethyl)butan-2-yl]phenyl] N-tert-butylcarbamate

C16H19F6NO3 — CID 175001729

IUPAC[4-[1,1,1-trifluoro-4-hydroxy-2-(trifluoromethyl)butan-2-yl]phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccc(C(CCO)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H19F6NO3/c1-13(2,3)23-12(25)26-11-6-4-10(5-7-11)14(8-9-24,15(17,18)19)16(20,21)22/h4-7,24H,8-9H2,1-3H3,(H,23,25)
InChIKeyFTCGIAWYJVDNCS-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.32
Rot. Bonds4

About [4-[1,1,1-trifluoro-4-hydroxy-2-(trifluoromethyl)butan-2-yl]phenyl] N-tert-butylcarbamate

[4-[1,1,1-trifluoro-4-hydroxy-2-(trifluoromethyl)butan-2-yl]phenyl] N-tert-butylcarbamate (PubChem CID 175001729) has the molecular formula C16H19F6NO3 and a molecular weight of 387.32 g/mol. Its IUPAC name is [4-[1,1,1-trifluoro-4-hydroxy-2-(trifluoromethyl)butan-2-yl]phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-[1,1,1-trifluoro-4-hydroxy-2-(trifluoromethyl)butan-2-yl]phenyl] N-tert-butylcarbamate
PubChem CID175001729
Molecular FormulaC16H19F6NO3
Molecular Weight387.32 g/mol
Exact Mass387.13
IUPAC Name[4-[1,1,1-trifluoro-4-hydroxy-2-(trifluoromethyl)butan-2-yl]phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccc(C(CCO)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H19F6NO3/c1-13(2,3)23-12(25)26-11-6-4-10(5-7-11)14(8-9-24,15(17,18)19)16(20,21)22/h4-7,24H,8-9H2,1-3H3,(H,23,25)
InChIKeyFTCGIAWYJVDNCS-UHFFFAOYSA-N
XLogP4.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,1,3,3-Tetramethylbutyl)phenyl 2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethylcarbamate
CID 585036
Carbamic acid, N-[1,1-bis(trifluoromethyl)propyl]-, (2-isopropyl-5-methylphenyl) ester
CID 585267
Biphenyl-4-yl [1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
CID 598390
Carbamic acid, N-[1,1-bis(trifluoromethyl)propyl]-, 4-cyclohexylphenyl ester
CID 600603
4-(2,4,4-Trimethylpentan-2-YL)phenyl N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-YL]carbamate
CID 3831694
(4-Phenylphenyl) N-tert-butylcarbamate
CID 180129
4-Tert-butylphenyl [2,2,2-trifluoro-1-(trifluoromethyl)ethyl]carbamate
CID 2836452
[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl] N-tert-butylcarbamate
CID 14727348
2-Amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol
CID 15604220
[3-(4-Heptyloxy-3-trifluoromethylphenyl)-1-hydroxymethyl-1-methylpropyl]carbamic acid t-butyl ester
CID 57704529
tert-butyl N-[(2R)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 57704556
[1-Ethyl-3-(4-heptyloxy-3-trifluoromethylphenyl)-1-hydroxymethylpropyl]carbamic acid t-butyl ester
CID 57704578

Frequently Asked Questions

What is the IUPAC name of [4-[1,1,1-trifluoro-4-hydroxy-2-(trifluoromethyl)butan-2-yl]phenyl] N-tert-butylcarbamate?
The IUPAC name of [4-[1,1,1-trifluoro-4-hydroxy-2-(trifluoromethyl)butan-2-yl]phenyl] N-tert-butylcarbamate (CID 175001729) is [4-[1,1,1-trifluoro-4-hydroxy-2-(trifluoromethyl)butan-2-yl]phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [4-[1,1,1-trifluoro-4-hydroxy-2-(trifluoromethyl)butan-2-yl]phenyl] N-tert-butylcarbamate?
The canonical SMILES for [4-[1,1,1-trifluoro-4-hydroxy-2-(trifluoromethyl)butan-2-yl]phenyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1ccc(C(CCO)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [4-[1,1,1-trifluoro-4-hydroxy-2-(trifluoromethyl)butan-2-yl]phenyl] N-tert-butylcarbamate?
The InChIKey is FTCGIAWYJVDNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6NO3/c1-13(2,3)23-12(25)26-11-6-4-10(5-7-11)14(8-9-24,15(17,18)19)16(20,21)22/h4-7,24H,8-9H2,1-3H3,(H,23,25).
What are the key properties of [4-[1,1,1-trifluoro-4-hydroxy-2-(trifluoromethyl)butan-2-yl]phenyl] N-tert-butylcarbamate?
[4-[1,1,1-trifluoro-4-hydroxy-2-(trifluoromethyl)butan-2-yl]phenyl] N-tert-butylcarbamate has a molecular weight of 387.32 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,1-trifluoro-4-hydroxy-2-(trifluoromethyl)butan-2-yl]phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 175001729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).