[(1S,6S)-6-amino-3-chloro-2,6-difluorocyclohexa-2,4-dien-1-yl]-phenylmethanone

C13H10ClF2NO — CID 86307799

IUPAC[(1S,6S)-6-amino-3-chloro-2,6-difluorocyclohexa-2,4-dien-1-yl]-phenylmethanone
SMILESN[C@]1(F)C=CC(Cl)=C(F)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C13H10ClF2NO/c14-9-6-7-13(16,17)10(11(9)15)12(18)8-4-2-1-3-5-8/h1-7,10H,17H2/t10-,13-/m1/s1
InChIKeyUEZVCPIYIXPCBR-ZWNOBZJWSA-N
MW269.68 g/mol
LogP3.10
Rot. Bonds2

About [(1S,6S)-6-amino-3-chloro-2,6-difluorocyclohexa-2,4-dien-1-yl]-phenylmethanone

[(1S,6S)-6-amino-3-chloro-2,6-difluorocyclohexa-2,4-dien-1-yl]-phenylmethanone (PubChem CID 86307799) has the molecular formula C13H10ClF2NO and a molecular weight of 269.68 g/mol. Its IUPAC name is [(1S,6S)-6-amino-3-chloro-2,6-difluorocyclohexa-2,4-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,6S)-6-amino-3-chloro-2,6-difluorocyclohexa-2,4-dien-1-yl]-phenylmethanone
PubChem CID86307799
Molecular FormulaC13H10ClF2NO
Molecular Weight269.68 g/mol
Exact Mass269.04
IUPAC Name[(1S,6S)-6-amino-3-chloro-2,6-difluorocyclohexa-2,4-dien-1-yl]-phenylmethanone
SMILESN[C@]1(F)C=CC(Cl)=C(F)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C13H10ClF2NO/c14-9-6-7-13(16,17)10(11(9)15)12(18)8-4-2-1-3-5-8/h1-7,10H,17H2/t10-,13-/m1/s1
InChIKeyUEZVCPIYIXPCBR-ZWNOBZJWSA-N
XLogP3.10
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 53.10
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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Related Compounds

(6-amino-4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 175294174
(2,2-difluoro-3-phenylcyclopropyl)-phenylmethanone
CID 11128981
[(1R,3R)-2,2-dichloro-3-methylcyclopropyl]-phenylmethanone
CID 7019393
(4,4-diamino-2-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 174398976
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
[6-amino-3-nitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 154283544
(2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone
CID 4120136
phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone
CID 15651888
benzoyl chloride;hydrazine
CID 19933227
phenyl(trichlorostannyl)methanone
CID 141241869
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537

Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-6-amino-3-chloro-2,6-difluorocyclohexa-2,4-dien-1-yl]-phenylmethanone?
The IUPAC name of [(1S,6S)-6-amino-3-chloro-2,6-difluorocyclohexa-2,4-dien-1-yl]-phenylmethanone (CID 86307799) is [(1S,6S)-6-amino-3-chloro-2,6-difluorocyclohexa-2,4-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [(1S,6S)-6-amino-3-chloro-2,6-difluorocyclohexa-2,4-dien-1-yl]-phenylmethanone?
The canonical SMILES for [(1S,6S)-6-amino-3-chloro-2,6-difluorocyclohexa-2,4-dien-1-yl]-phenylmethanone is N[C@]1(F)C=CC(Cl)=C(F)[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of [(1S,6S)-6-amino-3-chloro-2,6-difluorocyclohexa-2,4-dien-1-yl]-phenylmethanone?
The InChIKey is UEZVCPIYIXPCBR-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H10ClF2NO/c14-9-6-7-13(16,17)10(11(9)15)12(18)8-4-2-1-3-5-8/h1-7,10H,17H2/t10-,13-/m1/s1.
What are the key properties of [(1S,6S)-6-amino-3-chloro-2,6-difluorocyclohexa-2,4-dien-1-yl]-phenylmethanone?
[(1S,6S)-6-amino-3-chloro-2,6-difluorocyclohexa-2,4-dien-1-yl]-phenylmethanone has a molecular weight of 269.68 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-6-amino-3-chloro-2,6-difluorocyclohexa-2,4-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 86307799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).