N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine

C13H9F6N3O — CID 133316461

IUPACN-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)COc1ccc(Nc2ncccn2)cc1C(F)(F)F
InChIInChI=1S/C13H9F6N3O/c14-12(15,16)7-23-10-3-2-8(6-9(10)13(17,18)19)22-11-20-4-1-5-21-11/h1-6H,7H2,(H,20,21,22)
InChIKeySIJNDCMUCJOOPV-UHFFFAOYSA-N
MW337.22 g/mol
LogP4.18
Rot. Bonds4

About N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine

N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 133316461) has the molecular formula C13H9F6N3O and a molecular weight of 337.22 g/mol. Its IUPAC name is N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID133316461
Molecular FormulaC13H9F6N3O
Molecular Weight337.22 g/mol
Exact Mass337.06
IUPAC NameN-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)COc1ccc(Nc2ncccn2)cc1C(F)(F)F
InChIInChI=1S/C13H9F6N3O/c14-12(15,16)7-23-10-3-2-8(6-9(10)13(17,18)19)22-11-20-4-1-5-21-11/h1-6H,7H2,(H,20,21,22)
InChIKeySIJNDCMUCJOOPV-UHFFFAOYSA-N
XLogP4.18
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 133316461) is N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is FC(F)(F)COc1ccc(Nc2ncccn2)cc1C(F)(F)F.
What is the InChIKey of N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is SIJNDCMUCJOOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N3O/c14-12(15,16)7-23-10-3-2-8(6-9(10)13(17,18)19)22-11-20-4-1-5-21-11/h1-6H,7H2,(H,20,21,22).
What are the key properties of N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 337.22 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 133316461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).