[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone

C21H10Cl2F3NO — CID 633721

IUPAC[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H10Cl2F3NO/c22-16-7-4-11-9-15(20(28)17-3-1-2-8-27-17)13-6-5-12(21(24,25)26)10-14(13)18(11)19(16)23/h1-10H
InChIKeyDWQVEEYKNHGPQE-UHFFFAOYSA-N
MW420.22 g/mol
LogP6.94
Rot. Bonds2

About [3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone

[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone (PubChem CID 633721) has the molecular formula C21H10Cl2F3NO and a molecular weight of 420.22 g/mol. Its IUPAC name is [3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone
PubChem CID633721
Molecular FormulaC21H10Cl2F3NO
Molecular Weight420.22 g/mol
Exact Mass419.01
IUPAC Name[3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H10Cl2F3NO/c22-16-7-4-11-9-15(20(28)17-3-1-2-8-27-17)13-6-5-12(21(24,25)26)10-14(13)18(11)19(16)23/h1-10H
InChIKeyDWQVEEYKNHGPQE-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

(E)-1-(3,4-dichlorophenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 10592356
(Z)-1-(3,4-dichlorophenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 44364657
(E)-1-(3,4-dichlorophenyl)-3-quinolin-3-ylprop-2-en-1-one
CID 44419394
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-(3,4-dichlorophenyl)-1-quinolin-4-ylprop-2-en-1-one
CID 76311814
US10323029, Generic formula 52510 IB
CID 130288136
(3,4-Dichlorophenyl)-isoquinolin-1-ylmethanone
CID 45267489
N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide
CID 73354843
4-Chloro-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
CID 168292079
5-Chloro-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
CID 168293471
1-(4-Chlorophenyl)-3-(2,5-difluorophenyl)-2-(isoquinolin-3-ylmethyl)propane-1,3-dione
CID 172440824

Frequently Asked Questions

What is the IUPAC name of [3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone?
The IUPAC name of [3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone (CID 633721) is [3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of [3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone?
The InChIKey is DWQVEEYKNHGPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2F3NO/c22-16-7-4-11-9-15(20(28)17-3-1-2-8-27-17)13-6-5-12(21(24,25)26)10-14(13)18(11)19(16)23/h1-10H.
What are the key properties of [3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone?
[3,4-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 [3,4-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 633721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).