(2,4,5-trifluorophenyl) N-tert-butylcarbamate

C11H12F3NO2 — CID 127550277

IUPAC(2,4,5-trifluorophenyl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1cc(F)c(F)cc1F
InChIInChI=1S/C11H12F3NO2/c1-11(2,3)15-10(16)17-9-5-7(13)6(12)4-8(9)14/h4-5H,1-3H3,(H,15,16)
InChIKeyWXBSFCOUCMWZJT-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.99
Rot. Bonds1

About (2,4,5-trifluorophenyl) N-tert-butylcarbamate

(2,4,5-trifluorophenyl) N-tert-butylcarbamate (PubChem CID 127550277) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is (2,4,5-trifluorophenyl) N-tert-butylcarbamate.

Molecular Properties

Compound Name(2,4,5-trifluorophenyl) N-tert-butylcarbamate
PubChem CID127550277
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name(2,4,5-trifluorophenyl) N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1cc(F)c(F)cc1F
InChIInChI=1S/C11H12F3NO2/c1-11(2,3)15-10(16)17-9-5-7(13)6(12)4-8(9)14/h4-5H,1-3H3,(H,15,16)
InChIKeyWXBSFCOUCMWZJT-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,5-trifluorophenyl) N-tert-butylcarbamate?
The IUPAC name of (2,4,5-trifluorophenyl) N-tert-butylcarbamate (CID 127550277) is (2,4,5-trifluorophenyl) N-tert-butylcarbamate.
What is the SMILES notation for (2,4,5-trifluorophenyl) N-tert-butylcarbamate?
The canonical SMILES for (2,4,5-trifluorophenyl) N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1cc(F)c(F)cc1F.
What is the InChIKey of (2,4,5-trifluorophenyl) N-tert-butylcarbamate?
The InChIKey is WXBSFCOUCMWZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-11(2,3)15-10(16)17-9-5-7(13)6(12)4-8(9)14/h4-5H,1-3H3,(H,15,16).
What are the key properties of (2,4,5-trifluorophenyl) N-tert-butylcarbamate?
(2,4,5-trifluorophenyl) N-tert-butylcarbamate has a molecular weight of 247.22 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trifluorophenyl) N-tert-butylcarbamate is sourced from PubChem (CID 127550277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).