tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid

C14H18F3NO4 — CID 118007201

IUPACtert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CO)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO4/c1-13(2,3)18(12(20)21)11(8-19)9-4-6-10(7-5-9)22-14(15,16)17/h4-7,11,19H,8H2,1-3H3,(H,20,21)
InChIKeyAPVKIYLVAMVSLA-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.40
Rot. Bonds4

About tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid

tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid (PubChem CID 118007201) has the molecular formula C14H18F3NO4 and a molecular weight of 321.30 g/mol. Its IUPAC name is tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid
PubChem CID118007201
Molecular FormulaC14H18F3NO4
Molecular Weight321.30 g/mol
Exact Mass321.12
IUPAC Nametert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CO)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO4/c1-13(2,3)18(12(20)21)11(8-19)9-4-6-10(7-5-9)22-14(15,16)17/h4-7,11,19H,8H2,1-3H3,(H,20,21)
InChIKeyAPVKIYLVAMVSLA-UHFFFAOYSA-N
XLogP3.40
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid
CID 118006695
2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 63701677
[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid
CID 67458288
(2R)-2-ethoxy-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 97052403
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
(2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 86712019
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789
2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol
CID 111435438
N-[2-(dimethylamino)-2-phenylethyl]-4-(trifluoromethoxy)benzamide
CID 43001663
N,N-ditert-butyl-4-(trifluoromethoxy)benzamide
CID 59614232
2-methyl-4-[4-(trifluoromethoxy)phenyl]pentan-3-one
CID 79298920
N,2-dimethyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]propan-2-amine
CID 59146343

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid (CID 118007201) is tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid is CC(C)(C)N(C(=O)O)C(CO)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid?
The InChIKey is APVKIYLVAMVSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO4/c1-13(2,3)18(12(20)21)11(8-19)9-4-6-10(7-5-9)22-14(15,16)17/h4-7,11,19H,8H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid?
tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid has a molecular weight of 321.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 118007201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).