tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate

C18H17F2IN2O3 — CID 55967533

IUPACtert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)c2ccc(F)cc2I)ccc1F
InChIInChI=1S/C18H17F2IN2O3/c1-18(2,3)26-17(25)23-15-9-11(5-7-13(15)20)22-16(24)12-6-4-10(19)8-14(12)21/h4-9H,1-3H3,(H,22,24)(H,23,25)
InChIKeySDCRGYFHCGRQBA-UHFFFAOYSA-N
MW474.25 g/mol
LogP5.17
Rot. Bonds3

About tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate

tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate (PubChem CID 55967533) has the molecular formula C18H17F2IN2O3 and a molecular weight of 474.25 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate
PubChem CID55967533
Molecular FormulaC18H17F2IN2O3
Molecular Weight474.25 g/mol
Exact Mass474.03
IUPAC Nametert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)c2ccc(F)cc2I)ccc1F
InChIInChI=1S/C18H17F2IN2O3/c1-18(2,3)26-17(25)23-15-9-11(5-7-13(15)20)22-16(24)12-6-4-10(19)8-14(12)21/h4-9H,1-3H3,(H,22,24)(H,23,25)
InChIKeySDCRGYFHCGRQBA-UHFFFAOYSA-N
XLogP5.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.25
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetamido-2-fluorophenyl)-4-fluoro-2-iodobenzamide
CID 55741246
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate
CID 55969188
tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268
tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate
CID 78865639
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate
CID 166779946
tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate
CID 87046030
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
tert-butyl N-[2-fluoro-5-[(1-methylpyrazole-4-carbonyl)amino]phenyl]carbamate
CID 51090415
tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate
CID 168521828
2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 176681654

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate (CID 55967533) is tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(NC(=O)c2ccc(F)cc2I)ccc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate?
The InChIKey is SDCRGYFHCGRQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2IN2O3/c1-18(2,3)26-17(25)23-15-9-11(5-7-13(15)20)22-16(24)12-6-4-10(19)8-14(12)21/h4-9H,1-3H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate?
tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate has a molecular weight of 474.25 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate is sourced from PubChem (CID 55967533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).