[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone

C21H10Cl2F3NO — CID 633719

IUPAC[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H10Cl2F3NO/c22-12-8-15-14-7-11(21(24,25)26)4-5-13(14)17(10-16(15)18(23)9-12)20(28)19-3-1-2-6-27-19/h1-10H
InChIKeyXCAVKQMBGYXDIL-UHFFFAOYSA-N
MW420.22 g/mol
LogP6.94
Rot. Bonds2

About [1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone

[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone (PubChem CID 633719) has the molecular formula C21H10Cl2F3NO and a molecular weight of 420.22 g/mol. Its IUPAC name is [1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone
PubChem CID633719
Molecular FormulaC21H10Cl2F3NO
Molecular Weight420.22 g/mol
Exact Mass419.01
IUPAC Name[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H10Cl2F3NO/c22-12-8-15-14-7-11(21(24,25)26)4-5-13(14)17(10-16(15)18(23)9-12)20(28)19-3-1-2-6-27-19/h1-10H
InChIKeyXCAVKQMBGYXDIL-UHFFFAOYSA-N
XLogP6.94
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.22
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[3-Chloro-5-(trifluoromethyl)-2-pyridinyl](2,4-dichlorophenyl)methanone
CID 3743943
8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one
CID 9816260
Isoquinolin-1-yl(3-(trifluoromethyl)phenyl)methanone
CID 2825619
(E)-1-(2,4-dichlorophenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 10426615
(E)-1-(2,4-dichlorophenyl)-3-quinolin-3-ylprop-2-en-1-one
CID 44419468
Isoquinolin-1-yl-[4-(trifluoromethyl)phenyl]methanone
CID 45272618
Su 10603
CID 13083
1-(4-Chlorobenzoyl)-isoquinoline
CID 12243105
4-Chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
CID 57400975
(E)-3-naphthalen-2-yl-1-pyridin-2-ylprop-2-en-1-one
CID 87520872
2-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-1-phenylethanone
CID 44370691
(3,4-Dichlorophenyl)-isoquinolin-1-ylmethanone
CID 45267489

Frequently Asked Questions

What is the IUPAC name of [1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone?
The IUPAC name of [1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone (CID 633719) is [1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of [1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone?
The InChIKey is XCAVKQMBGYXDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2F3NO/c22-12-8-15-14-7-11(21(24,25)26)4-5-13(14)17(10-16(15)18(23)9-12)20(28)19-3-1-2-6-27-19/h1-10H.
What are the key properties of [1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone?
[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone has a molecular weight of 420.22 g/mol, XLogP of 6.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 633719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).