tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate

C12H13F3INO2 — CID 121016303

IUPACtert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)NC1=C(C=CC(=C1)C(F)(F)F)I
InChIInChI=1S/C12H13F3INO2/c1-11(2,3)19-10(18)17-9-6-7(12(13,14)15)4-5-8(9)16/h4-6H,1-3H3,(H,17,18)
InChIKeyPVGSKBYUPGYKOR-UHFFFAOYSA-N
MW387.14 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 121016303) has the molecular formula C12H13F3INO2 and a molecular weight of 387.14 g/mol. Its IUPAC name is tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
PubChem CID121016303
Molecular FormulaC12H13F3INO2
Molecular Weight387.14 g/mol
Exact Mass386.99
IUPAC Nametert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)NC1=C(C=CC(=C1)C(F)(F)F)I
InChIInChI=1S/C12H13F3INO2/c1-11(2,3)19-10(18)17-9-6-7(12(13,14)15)4-5-8(9)16/h4-6H,1-3H3,(H,17,18)
InChIKeyPVGSKBYUPGYKOR-UHFFFAOYSA-N
XLogP4.00
TPSA38.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity328

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.14
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate (CID 121016303) is tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)NC1=C(C=CC(=C1)C(F)(F)F)I.
What is the InChIKey of tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is PVGSKBYUPGYKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3INO2/c1-11(2,3)19-10(18)17-9-6-7(12(13,14)15)4-5-8(9)16/h4-6H,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 387.14 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 121016303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).