tert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate

C19H23F3IN3O2 — CID 177240869

IUPACtert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(-c2cnc(I)n2C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C19H23F3IN3O2/c1-17(2,3)25(16(27)28-18(4,5)6)13-9-7-12(8-10-13)14-11-24-15(23)26(14)19(20,21)22/h7-11H,1-6H3
InChIKeyPEEHALJDABQZQI-UHFFFAOYSA-N
MW509.31 g/mol
LogP6.17
Rot. Bonds2

About tert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate

tert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate (PubChem CID 177240869) has the molecular formula C19H23F3IN3O2 and a molecular weight of 509.31 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate
PubChem CID177240869
Molecular FormulaC19H23F3IN3O2
Molecular Weight509.31 g/mol
Exact Mass509.08
IUPAC Nametert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(-c2cnc(I)n2C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C19H23F3IN3O2/c1-17(2,3)25(16(27)28-18(4,5)6)13-9-7-12(8-10-13)14-11-24-15(23)26(14)19(20,21)22/h7-11H,1-6H3
InChIKeyPEEHALJDABQZQI-UHFFFAOYSA-N
XLogP6.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.31
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-phenyl-N-(trifluoromethyl)carbamate
CID 69487497
tert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate
CID 176885163
tert-butyl N-(4-methylphenyl)-N-[4-(4-methylphenyl)phenyl]carbamate
CID 58261829
(2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid
CID 151542424
tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate
CID 67301164
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827
tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate
CID 142297581
tert-butyl N-(4-fluoro-5-iodo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163238627
tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
tert-butyl N-(4-iodopyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73425289
tert-butyl N-fluoro-N-(4-hydroxyphenyl)carbamate
CID 87378206

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate (CID 177240869) is tert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate is CC(C)(C)OC(=O)N(c1ccc(-c2cnc(I)n2C(F)(F)F)cc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate?
The InChIKey is PEEHALJDABQZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3IN3O2/c1-17(2,3)25(16(27)28-18(4,5)6)13-9-7-12(8-10-13)14-11-24-15(23)26(14)19(20,21)22/h7-11H,1-6H3.
What are the key properties of tert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate?
tert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate has a molecular weight of 509.31 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 177240869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).