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)Nc1cc(C(F)(F)F)ccc1I
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
LogP4.66
Rot. Bonds1

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)Nc1cc(C(F)(F)F)ccc1I
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
XLogP4.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.14
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 56973310
tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970365
tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
CID 87046246
tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 54307366
tert-butyl N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155729088
N-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 47085531
2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 171463811
tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970240
methyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 22671950
(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
CID 70159348
tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate
CID 71084549

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)Nc1cc(C(F)(F)F)ccc1I.
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 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 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).