(1-iodo-2-methylpropan-2-yl) N-(1,1,1-trifluorobutan-2-yl)carbamate

C9H15F3INO2 — CID 162553733

IUPAC(1-iodo-2-methylpropan-2-yl) N-(1,1,1-trifluorobutan-2-yl)carbamate
SMILESCCC(NC(=O)OC(C)(C)CI)C(F)(F)F
InChIInChI=1S/C9H15F3INO2/c1-4-6(9(10,11)12)14-7(15)16-8(2,3)5-13/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyFUVRAVOERAJWHH-UHFFFAOYSA-N
MW353.12 g/mol
LogP3.27
Rot. Bonds4

About (1-iodo-2-methylpropan-2-yl) N-(1,1,1-trifluorobutan-2-yl)carbamate

(1-iodo-2-methylpropan-2-yl) N-(1,1,1-trifluorobutan-2-yl)carbamate (PubChem CID 162553733) has the molecular formula C9H15F3INO2 and a molecular weight of 353.12 g/mol. Its IUPAC name is (1-iodo-2-methylpropan-2-yl) N-(1,1,1-trifluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name(1-iodo-2-methylpropan-2-yl) N-(1,1,1-trifluorobutan-2-yl)carbamate
PubChem CID162553733
Molecular FormulaC9H15F3INO2
Molecular Weight353.12 g/mol
Exact Mass353.01
IUPAC Name(1-iodo-2-methylpropan-2-yl) N-(1,1,1-trifluorobutan-2-yl)carbamate
SMILESCCC(NC(=O)OC(C)(C)CI)C(F)(F)F
InChIInChI=1S/C9H15F3INO2/c1-4-6(9(10,11)12)14-7(15)16-8(2,3)5-13/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyFUVRAVOERAJWHH-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.12
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutan-2-yl N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
CID 71672155
tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate
CID 59458915
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-[(3S)-4-hydroxy-4-prop-2-enylhept-6-en-3-yl]carbamate
CID 155776271
tert-butyl N-(3-ethoxy-1-hydroxy-3-methylbutan-2-yl)carbamate
CID 87529067
1-iodo-2-methyl-2-(1,1,1-trifluoropropan-2-yloxy)propane
CID 114774571
methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
CID 102433771
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118280254
(1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate
CID 141231064
2-ethylbutyl 2,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175260689
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105

Frequently Asked Questions

What is the IUPAC name of (1-iodo-2-methylpropan-2-yl) N-(1,1,1-trifluorobutan-2-yl)carbamate?
The IUPAC name of (1-iodo-2-methylpropan-2-yl) N-(1,1,1-trifluorobutan-2-yl)carbamate (CID 162553733) is (1-iodo-2-methylpropan-2-yl) N-(1,1,1-trifluorobutan-2-yl)carbamate.
What is the SMILES notation for (1-iodo-2-methylpropan-2-yl) N-(1,1,1-trifluorobutan-2-yl)carbamate?
The canonical SMILES for (1-iodo-2-methylpropan-2-yl) N-(1,1,1-trifluorobutan-2-yl)carbamate is CCC(NC(=O)OC(C)(C)CI)C(F)(F)F.
What is the InChIKey of (1-iodo-2-methylpropan-2-yl) N-(1,1,1-trifluorobutan-2-yl)carbamate?
The InChIKey is FUVRAVOERAJWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3INO2/c1-4-6(9(10,11)12)14-7(15)16-8(2,3)5-13/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of (1-iodo-2-methylpropan-2-yl) N-(1,1,1-trifluorobutan-2-yl)carbamate?
(1-iodo-2-methylpropan-2-yl) N-(1,1,1-trifluorobutan-2-yl)carbamate has a molecular weight of 353.12 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-iodo-2-methylpropan-2-yl) N-(1,1,1-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 162553733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).