5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine

C17H8Cl3F7N4 — CID 160901130

IUPAC5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine
SMILESFC(F)c1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl.FC(F)c1cnc(Cl)cc1Cl
InChIInChI=1S/C11H5ClF5N3.C6H3Cl2F2N/c12-7-1-8(18-4-6(7)9(13)14)5-2-19-10(20-3-5)11(15,16)17;7-4-1-5(8)11-2-3(4)6(9)10/h1-4,9H;1-2,6H
InChIKeySPNDBCDPTGBTLO-UHFFFAOYSA-N
MW507.62 g/mol
LogP7.47
Rot. Bonds3

About 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine

5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine (PubChem CID 160901130) has the molecular formula C17H8Cl3F7N4 and a molecular weight of 507.62 g/mol. Its IUPAC name is 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine.

Molecular Properties

Compound Name5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine
PubChem CID160901130
Molecular FormulaC17H8Cl3F7N4
Molecular Weight507.62 g/mol
Exact Mass505.97
IUPAC Name5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine
SMILESFC(F)c1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl.FC(F)c1cnc(Cl)cc1Cl
InChIInChI=1S/C11H5ClF5N3.C6H3Cl2F2N/c12-7-1-8(18-4-6(7)9(13)14)5-2-19-10(20-3-5)11(15,16)17;7-4-1-5(8)11-2-3(4)6(9)10/h1-4,9H;1-2,6H
InChIKeySPNDBCDPTGBTLO-UHFFFAOYSA-N
XLogP7.47
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Htl14242
CID 86763358
N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[6-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725962
N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[5-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725966
2-(3,5-Dichlorophenyl)-7-methylpyrido[2,3-d]pyrimidine
CID 44435034
3-Chloro-4-fluoro-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]benzonitrile
CID 91668258
4-(4-Chlorophenyl)-6-(dimethylamino)-2-(3-pyridinyl)-5-pyrimidinecarbonitrile
CID 1480439
4-N-[(4-chlorophenyl)methyl]-6-pyridin-2-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 118716413
5-chloro-N,6-dimethyl-N-phenethyl-2-(pyridin-2-yl)pyrimidin-4-amine
CID 12004233
5-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(pyridin-2-yl)pyrimidine
CID 1483821
N-[5-Chloro-6-Methyl-2-(2-Pyridinyl)-4-Pyrimidinyl]-N'-[4-(Trifluoromethyl)-2-Pyridinyl]-1,2-Ethanediamine
CID 2725964
N-(3,5-dichlorophenyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 2730488
5-(2,4-Dichlorobenzyl)-2-(2-pyridinyl)-4,6-pyrimidinediamine
CID 3379829

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine?
The IUPAC name of 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine (CID 160901130) is 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine.
What is the SMILES notation for 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine?
The canonical SMILES for 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine is FC(F)c1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl.FC(F)c1cnc(Cl)cc1Cl.
What is the InChIKey of 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine?
The InChIKey is SPNDBCDPTGBTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF5N3.C6H3Cl2F2N/c12-7-1-8(18-4-6(7)9(13)14)5-2-19-10(20-3-5)11(15,16)17;7-4-1-5(8)11-2-3(4)6(9)10/h1-4,9H;1-2,6H.
What are the key properties of 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine?
5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine has a molecular weight of 507.62 g/mol, XLogP of 7.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine is sourced from PubChem (CID 160901130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).