2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate

C15H17F6NO3 — CID 645748

IUPAC2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate
SMILESCC(C)COC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H17F6NO3/c1-9(2)8-25-12(23)22(3)11-6-4-10(5-7-11)13(24,14(16,17)18)15(19,20)21/h4-7,9,24H,8H2,1-3H3
InChIKeyBLPZFTZQFOPPGU-UHFFFAOYSA-N
MW373.29 g/mol
LogP4.23
Rot. Bonds4

About 2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate

2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate (PubChem CID 645748) has the molecular formula C15H17F6NO3 and a molecular weight of 373.29 g/mol. Its IUPAC name is 2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate
PubChem CID645748
Molecular FormulaC15H17F6NO3
Molecular Weight373.29 g/mol
Exact Mass373.11
IUPAC Name2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate
SMILESCC(C)COC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H17F6NO3/c1-9(2)8-25-12(23)22(3)11-6-4-10(5-7-11)13(24,14(16,17)18)15(19,20)21/h4-7,9,24H,8H2,1-3H3
InChIKeyBLPZFTZQFOPPGU-UHFFFAOYSA-N
XLogP4.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate?
The IUPAC name of 2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate (CID 645748) is 2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate.
What is the SMILES notation for 2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate?
The canonical SMILES for 2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate is CC(C)COC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate?
The InChIKey is BLPZFTZQFOPPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F6NO3/c1-9(2)8-25-12(23)22(3)11-6-4-10(5-7-11)13(24,14(16,17)18)15(19,20)21/h4-7,9,24H,8H2,1-3H3.
What are the key properties of 2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate?
2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate has a molecular weight of 373.29 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylcarbamate is sourced from PubChem (CID 645748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).