(4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone

C13H13FN2O — CID 174398976

IUPAC(4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESNC1(N)C=CC(C(=O)c2ccccc2)=C(F)C1
InChIInChI=1S/C13H13FN2O/c14-11-8-13(15,16)7-6-10(11)12(17)9-4-2-1-3-5-9/h1-7H,8,15-16H2
InChIKeyQENBJIAETDCEOJ-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.67
Rot. Bonds2

About (4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone

(4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone (PubChem CID 174398976) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is (4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
PubChem CID174398976
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name(4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESNC1(N)C=CC(C(=O)c2ccccc2)=C(F)C1
InChIInChI=1S/C13H13FN2O/c14-11-8-13(15,16)7-6-10(11)12(17)9-4-2-1-3-5-9/h1-7H,8,15-16H2
InChIKeyQENBJIAETDCEOJ-UHFFFAOYSA-N
XLogP1.67
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diphenylmethanone
CID 3102
phenyl-(4-phenylphenyl)methanone
CID 155775877
1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione
CID 174642793
diphenylmethanone;gold
CID 174931146
bis(diphenylmethanone);dihydrochloride
CID 69107757
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
(4-fluorophenyl)-phenylmethanone
CID 161464622
diphenylmethanone;ethane
CID 158014879
diphenylmethanone;hydron;fluoride
CID 21465824
magnesium;diphenylmethanone;hydride
CID 175114327
diphenylmethanone;4-fluoroaniline
CID 174706224

Frequently Asked Questions

What is the IUPAC name of (4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone?
The IUPAC name of (4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone (CID 174398976) is (4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone?
The canonical SMILES for (4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone is NC1(N)C=CC(C(=O)c2ccccc2)=C(F)C1.
What is the InChIKey of (4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone?
The InChIKey is QENBJIAETDCEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c14-11-8-13(15,16)7-6-10(11)12(17)9-4-2-1-3-5-9/h1-7H,8,15-16H2.
What are the key properties of (4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone?
(4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone has a molecular weight of 232.26 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 174398976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).