(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone

C13H6ClF5N2O2 — CID 166110876

IUPAC(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(OCC(F)(F)F)nc1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C13H6ClF5N2O2/c14-9-8(15)2-1-7(10(9)16)11(22)6-3-20-12(21-4-6)23-5-13(17,18)19/h1-4H,5H2
InChIKeyPCWBLRVRHOVVPE-UHFFFAOYSA-N
MW352.65 g/mol
LogP3.58
Rot. Bonds4

About (3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone

(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone (PubChem CID 166110876) has the molecular formula C13H6ClF5N2O2 and a molecular weight of 352.65 g/mol. Its IUPAC name is (3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone
PubChem CID166110876
Molecular FormulaC13H6ClF5N2O2
Molecular Weight352.65 g/mol
Exact Mass352.00
IUPAC Name(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(OCC(F)(F)F)nc1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C13H6ClF5N2O2/c14-9-8(15)2-1-7(10(9)16)11(22)6-3-20-12(21-4-6)23-5-13(17,18)19/h1-4H,5H2
InChIKeyPCWBLRVRHOVVPE-UHFFFAOYSA-N
XLogP3.58
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.65
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

chloro 3-chloro-2,4-difluorobenzoate
CID 22149771
4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61379733
(4-bromo-3-chloro-2-fluorophenyl)-(6-chloro-3-pyridinyl)methanone
CID 106761864
(4-chlorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 62964094
2-(2,2,2-trifluoroethoxy)pyrimidin-5-amine
CID 61146447
2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate
CID 119056871
N-(3-chloro-2,4-difluorophenyl)-N-methyl-6-(2,2,2-trifluoroethoxy)pyridin-3-amine;hydrochloride
CID 175417341
N-(5-chloro-2-pyridinyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 86997957
5-chloro-N-(2,6-difluorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55752771
2-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
CID 87426689
N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55807567
(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclopentyl]methanone
CID 166045484

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone?
The IUPAC name of (3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone (CID 166110876) is (3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone.
What is the SMILES notation for (3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone?
The canonical SMILES for (3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone is O=C(c1cnc(OCC(F)(F)F)nc1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of (3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone?
The InChIKey is PCWBLRVRHOVVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF5N2O2/c14-9-8(15)2-1-7(10(9)16)11(22)6-3-20-12(21-4-6)23-5-13(17,18)19/h1-4H,5H2.
What are the key properties of (3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone?
(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone has a molecular weight of 352.65 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanone is sourced from PubChem (CID 166110876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).