methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate

C8H5ClF3IN2O2 — CID 86614144

IUPACmethyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1c(I)cc(C(F)(F)F)nc1Cl
InChIInChI=1S/C8H5ClF3IN2O2/c1-17-7(16)15-5-3(13)2-4(8(10,11)12)14-6(5)9/h2H,1H3,(H,15,16)
InChIKeyFQDWDQDGNZIXBE-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.54
Rot. Bonds1

About methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate

methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 86614144) has the molecular formula C8H5ClF3IN2O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID86614144
Molecular FormulaC8H5ClF3IN2O2
Molecular Weight380.49 g/mol
Exact Mass379.90
IUPAC Namemethyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1c(I)cc(C(F)(F)F)nc1Cl
InChIInChI=1S/C8H5ClF3IN2O2/c1-17-7(16)15-5-3(13)2-4(8(10,11)12)14-6(5)9/h2H,1H3,(H,15,16)
InChIKeyFQDWDQDGNZIXBE-UHFFFAOYSA-N
XLogP3.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate
CID 132579428
methyl N-[6-chloro-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]carbamate
CID 132579425
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
methyl 2-(2,3,4,5,6-pentachlorophenyl)-6-(trifluoromethyl)pyridine-4-carboxylate
CID 134633989
methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097135
2-(difluoromethyl)-4-iodo-3-methoxy-6-(trifluoromethyl)pyridine
CID 118809295
3-(difluoromethyl)-4-iodo-2-methoxy-6-(trifluoromethyl)pyridine
CID 130085659
ethyl 2-chloro-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134673829
2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 119019464
methyl 6-chloro-2-(difluoromethyl)-4-iodopyridine-3-carboxylate
CID 130073398
methyl N-(2-chloro-5-fluoro-3-pyridinyl)carbamate
CID 86694123
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone
CID 106971912

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate (CID 86614144) is methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate is COC(=O)Nc1c(I)cc(C(F)(F)F)nc1Cl.
What is the InChIKey of methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is FQDWDQDGNZIXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3IN2O2/c1-17-7(16)15-5-3(13)2-4(8(10,11)12)14-6(5)9/h2H,1H3,(H,15,16).
What are the key properties of methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate?
methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 380.49 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 86614144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).