1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol

C18H17ClF2INO2 — CID 141047589

IUPAC1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol
SMILESCc1cc(I)ccc1N(OCC1(O)CCC1)c1ccc(Cl)c(F)c1F
InChIInChI=1S/C18H17ClF2INO2/c1-11-9-12(22)3-5-14(11)23(25-10-18(24)7-2-8-18)15-6-4-13(19)16(20)17(15)21/h3-6,9,24H,2,7-8,10H2,1H3
InChIKeyIHCDXBWLWPUOHG-UHFFFAOYSA-N
MW479.69 g/mol
LogP5.52
Rot. Bonds5

About 1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol

1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol (PubChem CID 141047589) has the molecular formula C18H17ClF2INO2 and a molecular weight of 479.69 g/mol. Its IUPAC name is 1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol
PubChem CID141047589
Molecular FormulaC18H17ClF2INO2
Molecular Weight479.69 g/mol
Exact Mass479.00
IUPAC Name1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol
SMILESCc1cc(I)ccc1N(OCC1(O)CCC1)c1ccc(Cl)c(F)c1F
InChIInChI=1S/C18H17ClF2INO2/c1-11-9-12(22)3-5-14(11)23(25-10-18(24)7-2-8-18)15-6-4-13(19)16(20)17(15)21/h3-6,9,24H,2,7-8,10H2,1H3
InChIKeyIHCDXBWLWPUOHG-UHFFFAOYSA-N
XLogP5.52
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclopropyl]methanol
CID 141047622
3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol
CID 141047565
4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline
CID 141033295
1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol
CID 141047583
2-(2,3-difluoro-N-(4-iodo-2-methylphenyl)anilino)oxy-2-methylpropan-1-ol
CID 141047626
1-[(5-chloro-2-methylphenoxy)methyl]cyclobutan-1-ol
CID 167839312
2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide
CID 87738909
1-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylcyclohexan-1-ol
CID 102856900
1-[(3-chloro-4-fluorophenyl)methyl]cyclobutan-1-ol
CID 103039079
5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide
CID 87738692
N-(2-fluorophenyl)-N-(4-iodo-2-methylphenyl)hydroxylamine
CID 151068942
1-[(4-chloro-3-fluorophenyl)methyl]cyclohexan-1-ol
CID 107883405

Frequently Asked Questions

What is the IUPAC name of 1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol?
The IUPAC name of 1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol (CID 141047589) is 1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol?
The canonical SMILES for 1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol is Cc1cc(I)ccc1N(OCC1(O)CCC1)c1ccc(Cl)c(F)c1F.
What is the InChIKey of 1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol?
The InChIKey is IHCDXBWLWPUOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2INO2/c1-11-9-12(22)3-5-14(11)23(25-10-18(24)7-2-8-18)15-6-4-13(19)16(20)17(15)21/h3-6,9,24H,2,7-8,10H2,1H3.
What are the key properties of 1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol?
1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol has a molecular weight of 479.69 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol is sourced from PubChem (CID 141047589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).