(E)-3-chloro-N-cyclopropyl-3-(2-fluoro-4-iodoanilino)prop-2-enamide

C12H11ClFIN2O — CID 88961368

IUPAC(E)-3-chloro-N-cyclopropyl-3-(2-fluoro-4-iodoanilino)prop-2-enamide
SMILESO=C(/C=C(/Cl)Nc1ccc(I)cc1F)NC1CC1
InChIInChI=1S/C12H11ClFIN2O/c13-11(6-12(18)16-8-2-3-8)17-10-4-1-7(15)5-9(10)14/h1,4-6,8,17H,2-3H2,(H,16,18)/b11-6-
InChIKeyRUBUJNULTPEVKF-WDZFZDKYSA-N
MW380.59 g/mol
LogP3.20
Rot. Bonds4

About (E)-3-chloro-N-cyclopropyl-3-(2-fluoro-4-iodoanilino)prop-2-enamide

(E)-3-chloro-N-cyclopropyl-3-(2-fluoro-4-iodoanilino)prop-2-enamide (PubChem CID 88961368) has the molecular formula C12H11ClFIN2O and a molecular weight of 380.59 g/mol. Its IUPAC name is (E)-3-chloro-N-cyclopropyl-3-(2-fluoro-4-iodoanilino)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-chloro-N-cyclopropyl-3-(2-fluoro-4-iodoanilino)prop-2-enamide
PubChem CID88961368
Molecular FormulaC12H11ClFIN2O
Molecular Weight380.59 g/mol
Exact Mass379.96
IUPAC Name(E)-3-chloro-N-cyclopropyl-3-(2-fluoro-4-iodoanilino)prop-2-enamide
SMILESO=C(/C=C(/Cl)Nc1ccc(I)cc1F)NC1CC1
InChIInChI=1S/C12H11ClFIN2O/c13-11(6-12(18)16-8-2-3-8)17-10-4-1-7(15)5-9(10)14/h1,4-6,8,17H,2-3H2,(H,16,18)/b11-6-
InChIKeyRUBUJNULTPEVKF-WDZFZDKYSA-N
XLogP3.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.59
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-(2-fluoro-4-iodophenyl)urea
CID 1379880
N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-4-hydroxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 169436317
1-(4-chloro-2-fluorophenyl)-3-(4-methylcyclohexyl)urea
CID 17249915
N-(2-fluoro-4-iodophenyl)-2-phenylacetamide
CID 2993907
N-[(2-fluoro-4-iodophenyl)carbamothioyl]acetamide
CID 17100462
(E)-N-cyclopropyl-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide
CID 110406397
N-(2-fluoro-4-iodophenyl)-2-methylbenzamide
CID 17102074
N-(2-fluoro-4-iodophenyl)-3-methylbenzamide
CID 17102075
2,6-difluoro-N-[(2-fluoro-4-iodophenyl)carbamoyl]benzamide
CID 15592636
[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid
CID 140561749
(E)-N-(2-fluoro-4-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 84550562
1-(2,4-difluorophenyl)-3-(4-oxocyclohexyl)urea
CID 43652927

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-cyclopropyl-3-(2-fluoro-4-iodoanilino)prop-2-enamide?
The IUPAC name of (E)-3-chloro-N-cyclopropyl-3-(2-fluoro-4-iodoanilino)prop-2-enamide (CID 88961368) is (E)-3-chloro-N-cyclopropyl-3-(2-fluoro-4-iodoanilino)prop-2-enamide.
What is the SMILES notation for (E)-3-chloro-N-cyclopropyl-3-(2-fluoro-4-iodoanilino)prop-2-enamide?
The canonical SMILES for (E)-3-chloro-N-cyclopropyl-3-(2-fluoro-4-iodoanilino)prop-2-enamide is O=C(/C=C(/Cl)Nc1ccc(I)cc1F)NC1CC1.
What is the InChIKey of (E)-3-chloro-N-cyclopropyl-3-(2-fluoro-4-iodoanilino)prop-2-enamide?
The InChIKey is RUBUJNULTPEVKF-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H11ClFIN2O/c13-11(6-12(18)16-8-2-3-8)17-10-4-1-7(15)5-9(10)14/h1,4-6,8,17H,2-3H2,(H,16,18)/b11-6-.
What are the key properties of (E)-3-chloro-N-cyclopropyl-3-(2-fluoro-4-iodoanilino)prop-2-enamide?
(E)-3-chloro-N-cyclopropyl-3-(2-fluoro-4-iodoanilino)prop-2-enamide has a molecular weight of 380.59 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-cyclopropyl-3-(2-fluoro-4-iodoanilino)prop-2-enamide is sourced from PubChem (CID 88961368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).