N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

C17H14F3IN2O2 — CID 22271652

IUPACN-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESO=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H14F3IN2O2/c18-12-5-4-11(17(24)23-25-8-9-1-2-9)16(15(12)20)22-14-6-3-10(21)7-13(14)19/h3-7,9,22H,1-2,8H2,(H,23,24)
InChIKeyDQHARHQBVRLSQS-UHFFFAOYSA-N
MW462.21 g/mol
LogP4.52
Rot. Bonds6

About N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 22271652) has the molecular formula C17H14F3IN2O2 and a molecular weight of 462.21 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
PubChem CID22271652
Molecular FormulaC17H14F3IN2O2
Molecular Weight462.21 g/mol
Exact Mass462.01
IUPAC NameN-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESO=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H14F3IN2O2/c18-12-5-4-11(17(24)23-25-8-9-1-2-9)16(15(12)20)22-14-6-3-10(21)7-13(14)19/h3-7,9,22H,1-2,8H2,(H,23,24)
InChIKeyDQHARHQBVRLSQS-UHFFFAOYSA-N
XLogP4.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.21
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 22271652) is N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is DQHARHQBVRLSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3IN2O2/c18-12-5-4-11(17(24)23-25-8-9-1-2-9)16(15(12)20)22-14-6-3-10(21)7-13(14)19/h3-7,9,22H,1-2,8H2,(H,23,24).
What are the key properties of N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 462.21 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 22271652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).