[7-chloro-3-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone

C21H11ClF3NO — CID 632080

IUPAC[7-chloro-3-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1cc2ccc(C(F)(F)F)cc2c2ccc(Cl)cc12
InChIInChI=1S/C21H11ClF3NO/c22-14-6-7-15-16-10-13(21(23,24)25)5-4-12(16)9-18(17(15)11-14)20(27)19-3-1-2-8-26-19/h1-11H
InChIKeyHGBZHQSYZDCQIY-UHFFFAOYSA-N
MW385.77 g/mol
LogP6.29
Rot. Bonds2

About [7-chloro-3-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone

[7-chloro-3-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone (PubChem CID 632080) has the molecular formula C21H11ClF3NO and a molecular weight of 385.77 g/mol. Its IUPAC name is [7-chloro-3-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[7-chloro-3-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone
PubChem CID632080
Molecular FormulaC21H11ClF3NO
Molecular Weight385.77 g/mol
Exact Mass385.05
IUPAC Name[7-chloro-3-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1cc2ccc(C(F)(F)F)cc2c2ccc(Cl)cc12
InChIInChI=1S/C21H11ClF3NO/c22-14-6-7-15-16-10-13(21(23,24)25)5-4-12(16)9-18(17(15)11-14)20(27)19-3-1-2-8-26-19/h1-11H
InChIKeyHGBZHQSYZDCQIY-UHFFFAOYSA-N
XLogP6.29
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.77
LogP ≤ 56.29
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

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(5-(4-chlorophenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418367
2-(4-Chlorobenzoyl)pyridine
CID 80594
7-Oxo-7H-dibenzo[de,g]quinoline
CID 326183
(E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one
CID 118491075
(E)-1-phenanthren-3-yl-3-pyridin-3-ylprop-2-en-1-one
CID 118492166
(S)-4-(5-chloropyridin-2-yl)-N-(6-((dimethylamino)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylbenzamide
CID 44417916
(S)-5-(4-chlorophenyl)-N-(6-((dimethylamino)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpicolinamide
CID 44417919
N-[4-[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]butyl]naphthalene-2-carboxamide
CID 44436756
Isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone
CID 45271747
11-(4-Chlorophenyl)-12,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
CID 72375059
8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one
CID 9816260

Frequently Asked Questions

What is the IUPAC name of [7-chloro-3-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone?
The IUPAC name of [7-chloro-3-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone (CID 632080) is [7-chloro-3-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [7-chloro-3-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [7-chloro-3-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)c1cc2ccc(C(F)(F)F)cc2c2ccc(Cl)cc12.
What is the InChIKey of [7-chloro-3-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone?
The InChIKey is HGBZHQSYZDCQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF3NO/c22-14-6-7-15-16-10-13(21(23,24)25)5-4-12(16)9-18(17(15)11-14)20(27)19-3-1-2-8-26-19/h1-11H.
What are the key properties of [7-chloro-3-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone?
[7-chloro-3-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone has a molecular weight of 385.77 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-3-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 632080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).