tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate

C18H24F3NO4 — CID 90061321

IUPACtert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)(c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C18H24F3NO4/c1-16(2,3)26-15(23)22-11-6-9-17(24,10-12-22)13-7-4-5-8-14(13)25-18(19,20)21/h4-5,7-8,24H,6,9-12H2,1-3H3
InChIKeyRLKMYSLIHZNKSP-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.19
Rot. Bonds2

About tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate

tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate (PubChem CID 90061321) has the molecular formula C18H24F3NO4 and a molecular weight of 375.39 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate
PubChem CID90061321
Molecular FormulaC18H24F3NO4
Molecular Weight375.39 g/mol
Exact Mass375.17
IUPAC Nametert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)(c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C18H24F3NO4/c1-16(2,3)26-15(23)22-11-6-9-17(24,10-12-22)13-7-4-5-8-14(13)25-18(19,20)21/h4-5,7-8,24H,6,9-12H2,1-3H3
InChIKeyRLKMYSLIHZNKSP-UHFFFAOYSA-N
XLogP4.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-hydroxy-3-(2-methoxyphenyl)piperidine-1-carboxylate
CID 139491021
tert-butyl 4-hydroxy-4-[2-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 69152676
tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate
CID 169137964
tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 71512889
tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 10474870
tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate
CID 123459614
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68683892
tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
CID 90225387
tert-butyl 3-(2-chlorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 170985255
tert-butyl 4-(1-benzothiophen-7-yl)-4-hydroxypiperidine-1-carboxylate
CID 12045540
tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate
CID 71849914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate (CID 90061321) is tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(O)(c2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate?
The InChIKey is RLKMYSLIHZNKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO4/c1-16(2,3)26-15(23)22-11-6-9-17(24,10-12-22)13-7-4-5-8-14(13)25-18(19,20)21/h4-5,7-8,24H,6,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate?
tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate has a molecular weight of 375.39 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate is sourced from PubChem (CID 90061321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).