tert-butyl N-[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate

C18H24F3NO3 — CID 86673927

IUPACtert-butyl N-[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H24F3NO3/c1-17(2,3)25-16(24)22-15-9-8-13(23)10-14(15)11-4-6-12(7-5-11)18(19,20)21/h4-7,13-15,23H,8-10H2,1-3H3,(H,22,24)/t13-,14-,15+/m0/s1
InChIKeySHECNUXSCGIJNI-SOUVJXGZSA-N
MW359.39 g/mol
LogP4.23
Rot. Bonds2

About tert-butyl N-[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate

tert-butyl N-[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate (PubChem CID 86673927) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate
PubChem CID86673927
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Nametert-butyl N-[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H24F3NO3/c1-17(2,3)25-16(24)22-15-9-8-13(23)10-14(15)11-4-6-12(7-5-11)18(19,20)21/h4-7,13-15,23H,8-10H2,1-3H3,(H,22,24)/t13-,14-,15+/m0/s1
InChIKeySHECNUXSCGIJNI-SOUVJXGZSA-N
XLogP4.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate (CID 86673927) is tert-butyl N-[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
The InChIKey is SHECNUXSCGIJNI-SOUVJXGZSA-N. The full InChI is InChI=1S/C18H24F3NO3/c1-17(2,3)25-16(24)22-15-9-8-13(23)10-14(15)11-4-6-12(7-5-11)18(19,20)21/h4-7,13-15,23H,8-10H2,1-3H3,(H,22,24)/t13-,14-,15+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
tert-butyl N-[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate has a molecular weight of 359.39 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate is sourced from PubChem (CID 86673927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).