(6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone

C13H11ClFNO — CID 175294174

IUPAC(6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESNC1(F)C=C(Cl)C=CC1C(=O)c1ccccc1
InChIInChI=1S/C13H11ClFNO/c14-10-6-7-11(13(15,16)8-10)12(17)9-4-2-1-3-5-9/h1-8,11H,16H2
InChIKeyTYRHMKXEOHWBQC-UHFFFAOYSA-N
MW251.69 g/mol
LogP2.80
Rot. Bonds2

About (6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone

(6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone (PubChem CID 175294174) has the molecular formula C13H11ClFNO and a molecular weight of 251.69 g/mol. Its IUPAC name is (6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone
PubChem CID175294174
Molecular FormulaC13H11ClFNO
Molecular Weight251.69 g/mol
Exact Mass251.05
IUPAC Name(6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESNC1(F)C=C(Cl)C=CC1C(=O)c1ccccc1
InChIInChI=1S/C13H11ClFNO/c14-10-6-7-11(13(15,16)8-10)12(17)9-4-2-1-3-5-9/h1-8,11H,16H2
InChIKeyTYRHMKXEOHWBQC-UHFFFAOYSA-N
XLogP2.80
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The IUPAC name of (6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone (CID 175294174) is (6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The canonical SMILES for (6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone is NC1(F)C=C(Cl)C=CC1C(=O)c1ccccc1.
What is the InChIKey of (6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The InChIKey is TYRHMKXEOHWBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO/c14-10-6-7-11(13(15,16)8-10)12(17)9-4-2-1-3-5-9/h1-8,11H,16H2.
What are the key properties of (6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone?
(6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone has a molecular weight of 251.69 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 175294174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).