2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine

C11H13ClF4N2O — CID 89209784

IUPAC2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine
SMILESCCCC(C)C(Oc1nc(Cl)ncc1F)C(F)(F)F
InChIInChI=1S/C11H13ClF4N2O/c1-3-4-6(2)8(11(14,15)16)19-9-7(13)5-17-10(12)18-9/h5-6,8H,3-4H2,1-2H3
InChIKeyISZOVIHKXODZPQ-UHFFFAOYSA-N
MW300.68 g/mol
LogP4.01
Rot. Bonds5

About 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine

2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine (PubChem CID 89209784) has the molecular formula C11H13ClF4N2O and a molecular weight of 300.68 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine
PubChem CID89209784
Molecular FormulaC11H13ClF4N2O
Molecular Weight300.68 g/mol
Exact Mass300.07
IUPAC Name2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine
SMILESCCCC(C)C(Oc1nc(Cl)ncc1F)C(F)(F)F
InChIInChI=1S/C11H13ClF4N2O/c1-3-4-6(2)8(11(14,15)16)19-9-7(13)5-17-10(12)18-9/h5-6,8H,3-4H2,1-2H3
InChIKeyISZOVIHKXODZPQ-UHFFFAOYSA-N
XLogP4.01
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.68
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine 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

2,4-Bis(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidine
CID 118498160
2-Methoxy-4-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidine
CID 140282354
2-[(2-Methylpropan-2-yl)oxy]-4-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidine
CID 140282357
2-Propan-2-yloxy-4-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidine
CID 140282358
2-Cyclohexyloxy-4-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidine
CID 140282361
2-Methoxy-4-ethoxy-5-fluoropyrimidine
CID 129785473
2,4-Diethoxy-5-fluoropyrimidine
CID 255393
2-Chloro-4-ethoxy-5-fluoropyrimidine
CID 255395
2,4-Di(n-butoxy)-5-fluoropyrimidine
CID 13061613
5-Fluoro-4-(2,2,2-trifluoroethoxy)pyrimidine
CID 23198176
4-Ethoxy-5-fluoropyrimidine
CID 23198185
5-Fluoro-4-propan-2-yloxypyrimidine
CID 23198187

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine (CID 89209784) is 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine is CCCC(C)C(Oc1nc(Cl)ncc1F)C(F)(F)F.
What is the InChIKey of 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine?
The InChIKey is ISZOVIHKXODZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF4N2O/c1-3-4-6(2)8(11(14,15)16)19-9-7(13)5-17-10(12)18-9/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine?
2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine has a molecular weight of 300.68 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-(1,1,1-trifluoro-3-methylhexan-2-yl)oxypyrimidine is sourced from PubChem (CID 89209784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).