2-chloro-5-fluoro-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C11H6ClF4N3O — CID 22060599

IUPAC2-chloro-5-fluoro-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESFc1cnc(Cl)nc1Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H6ClF4N3O/c12-10-17-5-8(13)9(19-10)18-6-2-1-3-7(4-6)20-11(14,15)16/h1-5H,(H,17,18,19)
InChIKeyKSDCXJYIHUDQLT-UHFFFAOYSA-N
MW307.63 g/mol
LogP3.91
Rot. Bonds3

About 2-chloro-5-fluoro-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine

2-chloro-5-fluoro-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 22060599) has the molecular formula C11H6ClF4N3O and a molecular weight of 307.63 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID22060599
Molecular FormulaC11H6ClF4N3O
Molecular Weight307.63 g/mol
Exact Mass307.01
IUPAC Name2-chloro-5-fluoro-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESFc1cnc(Cl)nc1Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H6ClF4N3O/c12-10-17-5-8(13)9(19-10)18-6-2-1-3-7(4-6)20-11(14,15)16/h1-5H,(H,17,18,19)
InChIKeyKSDCXJYIHUDQLT-UHFFFAOYSA-N
XLogP3.91
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.63
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-fluoro-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 22060599) is 2-chloro-5-fluoro-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-fluoro-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-fluoro-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine is Fc1cnc(Cl)nc1Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-chloro-5-fluoro-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is KSDCXJYIHUDQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF4N3O/c12-10-17-5-8(13)9(19-10)18-6-2-1-3-7(4-6)20-11(14,15)16/h1-5H,(H,17,18,19).
What are the key properties of 2-chloro-5-fluoro-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
2-chloro-5-fluoro-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 307.63 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 22060599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).