tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate

C13H16F3NO3 — CID 117236612

IUPACtert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CO)cc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3/c1-12(2,3)20-11(19)17-10-5-8(7-18)4-9(6-10)13(14,15)16/h4-6,18H,7H2,1-3H3,(H,17,19)
InChIKeyMFCRCSBJPCASRB-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 117236612) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate
PubChem CID117236612
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Nametert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CO)cc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3/c1-12(2,3)20-11(19)17-10-5-8(7-18)4-9(6-10)13(14,15)16/h4-6,18H,7H2,1-3H3,(H,17,19)
InChIKeyMFCRCSBJPCASRB-UHFFFAOYSA-N
XLogP3.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 21111788
tert-butyl N-[3-chloro-5-(chloromethyl)phenyl]carbamate
CID 117236621
tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate
CID 117115769
tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 86606803
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]carbamate
CID 142403499
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 24536954
tert-butyl N-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamate
CID 171782912
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
CID 58902321

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate (CID 117236612) is tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CO)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is MFCRCSBJPCASRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-12(2,3)20-11(19)17-10-5-8(7-18)4-9(6-10)13(14,15)16/h4-6,18H,7H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 291.27 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 117236612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).