tert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid

C15H20F3NO3 — CID 66611745

IUPACtert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESCC(C)(C)N(CC(CO)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H20F3NO3/c1-14(2,3)19(13(21)22)8-11(9-20)10-5-4-6-12(7-10)15(16,17)18/h4-7,11,20H,8-9H2,1-3H3,(H,21,22)
InChIKeyFCQSWRXHNJJEQJ-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid

tert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid (PubChem CID 66611745) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is tert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid
PubChem CID66611745
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Nametert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESCC(C)(C)N(CC(CO)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H20F3NO3/c1-14(2,3)19(13(21)22)8-11(9-20)10-5-4-6-12(7-10)15(16,17)18/h4-7,11,20H,8-9H2,1-3H3,(H,21,22)
InChIKeyFCQSWRXHNJJEQJ-UHFFFAOYSA-N
XLogP3.56
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-Hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 17909606
4-(Hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 17967017
Tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 45074239
Tert-butyl 4-(hydroxymethyl)-4-(3-(trifluoromethyl)phenyl)piperidine-1-carboxylate
CID 58993633
Ethyl 4-hydroxy-4-[3-(trifluoromethyl)benzyl]piperidine-1-carboxylate
CID 59003455
Tert-butyl {2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl}methylcarbamate
CID 59536854
Tert-butyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 66611829
tert-Butyl {3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl}carbamate
CID 66635640
tert-butyl-[(1S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
CID 66671627
Tert-butyl-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 66671686
Tert-butyl-[1-(2-fluorophenyl)-3-hydroxypropyl]carbamic acid
CID 66671771
Tert-butyl-[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 66672121

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid?
The IUPAC name of tert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid (CID 66611745) is tert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid is CC(C)(C)N(CC(CO)c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of tert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid?
The InChIKey is FCQSWRXHNJJEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-14(2,3)19(13(21)22)8-11(9-20)10-5-4-6-12(7-10)15(16,17)18/h4-7,11,20H,8-9H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid?
tert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid has a molecular weight of 319.32 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid is sourced from PubChem (CID 66611745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).