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

C18H17ClF2INO2 — CID 141047622

IUPAC[1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclopropyl]methanol
SMILESCc1cc(I)ccc1N(OCC1(CO)CC1)c1ccc(Cl)c(F)c1F
InChIInChI=1S/C18H17ClF2INO2/c1-11-8-12(22)2-4-14(11)23(25-10-18(9-24)6-7-18)15-5-3-13(19)16(20)17(15)21/h2-5,8,24H,6-7,9-10H2,1H3
InChIKeySRIWJTGRBYJXTR-UHFFFAOYSA-N
MW479.69 g/mol
LogP5.37
Rot. Bonds6

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

[1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclopropyl]methanol (PubChem CID 141047622) 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]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclopropyl]methanol
PubChem CID141047622
Molecular FormulaC18H17ClF2INO2
Molecular Weight479.69 g/mol
Exact Mass479.00
IUPAC Name[1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclopropyl]methanol
SMILESCc1cc(I)ccc1N(OCC1(CO)CC1)c1ccc(Cl)c(F)c1F
InChIInChI=1S/C18H17ClF2INO2/c1-11-8-12(22)2-4-14(11)23(25-10-18(9-24)6-7-18)15-5-3-13(19)16(20)17(15)21/h2-5,8,24H,6-7,9-10H2,1H3
InChIKeySRIWJTGRBYJXTR-UHFFFAOYSA-N
XLogP5.37
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 55.37
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'}

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Related Compounds

1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol
CID 141047589
3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol
CID 141047565
5-chloro-3,4-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide
CID 87738692
1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol
CID 141047583
[1-[(2,4-dichloro-N-methylanilino)methyl]cyclopropyl]methanol
CID 115243413
5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide
CID 87737799
N-(2-fluorophenyl)-N-(4-iodo-2-methylphenyl)hydroxylamine
CID 151068942
[1-[(4-chloro-3-fluorophenyl)methyl]cyclopentyl]methanol
CID 107894887
[1-[(3-chloro-2-fluorophenyl)methyl]cyclopentyl]methanol
CID 102863615
[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methanol
CID 102863614
[1-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanol
CID 114013678
[1-(2-chloro-5-fluoro-4-methylphenyl)cyclopropyl]methanol
CID 116963511

Frequently Asked Questions

What is the IUPAC name of [1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclopropyl]methanol?
The IUPAC name of [1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclopropyl]methanol (CID 141047622) is [1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclopropyl]methanol?
The canonical SMILES for [1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclopropyl]methanol is Cc1cc(I)ccc1N(OCC1(CO)CC1)c1ccc(Cl)c(F)c1F.
What is the InChIKey of [1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclopropyl]methanol?
The InChIKey is SRIWJTGRBYJXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2INO2/c1-11-8-12(22)2-4-14(11)23(25-10-18(9-24)6-7-18)15-5-3-13(19)16(20)17(15)21/h2-5,8,24H,6-7,9-10H2,1H3.
What are the key properties of [1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclopropyl]methanol?
[1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclopropyl]methanol has a molecular weight of 479.69 g/mol, XLogP of 5.37, 6 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]cyclopropyl]methanol is sourced from PubChem (CID 141047622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).