4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline

C16H12ClF3INO — CID 141033295

IUPAC4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline
SMILESFc1cc(I)ccc1N(OCC1CC1)c1ccc(Cl)c(F)c1F
InChIInChI=1S/C16H12ClF3INO/c17-11-4-6-14(16(20)15(11)19)22(23-8-9-1-2-9)13-5-3-10(21)7-12(13)18/h3-7,9H,1-2,8H2
InChIKeyMWWPZTDFINJEDT-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.84
Rot. Bonds5

About 4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline

4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline (PubChem CID 141033295) has the molecular formula C16H12ClF3INO and a molecular weight of 453.63 g/mol. Its IUPAC name is 4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline
PubChem CID141033295
Molecular FormulaC16H12ClF3INO
Molecular Weight453.63 g/mol
Exact Mass452.96
IUPAC Name4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline
SMILESFc1cc(I)ccc1N(OCC1CC1)c1ccc(Cl)c(F)c1F
InChIInChI=1S/C16H12ClF3INO/c17-11-4-6-14(16(20)15(11)19)22(23-8-9-1-2-9)13-5-3-10(21)7-12(13)18/h3-7,9H,1-2,8H2
InChIKeyMWWPZTDFINJEDT-UHFFFAOYSA-N
XLogP5.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline?
The IUPAC name of 4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline (CID 141033295) is 4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline.
What is the SMILES notation for 4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline?
The canonical SMILES for 4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline is Fc1cc(I)ccc1N(OCC1CC1)c1ccc(Cl)c(F)c1F.
What is the InChIKey of 4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline?
The InChIKey is MWWPZTDFINJEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3INO/c17-11-4-6-14(16(20)15(11)19)22(23-8-9-1-2-9)13-5-3-10(21)7-12(13)18/h3-7,9H,1-2,8H2.
What are the key properties of 4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline?
4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline has a molecular weight of 453.63 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(cyclopropylmethoxy)-2,3-difluoro-N-(2-fluoro-4-iodophenyl)aniline is sourced from PubChem (CID 141033295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).