4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine

C13H11ClF3N3O — CID 67256854

IUPAC4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine
SMILESC[C@@H](Oc1cc(C(F)(F)F)ccc1Cl)c1ccnc(N)n1
InChIInChI=1S/C13H11ClF3N3O/c1-7(10-4-5-19-12(18)20-10)21-11-6-8(13(15,16)17)2-3-9(11)14/h2-7H,1H3,(H2,18,19,20)/t7-/m1/s1
InChIKeyKDHZMEJAPODRDH-SSDOTTSWSA-N
MW317.70 g/mol
LogP3.87
Rot. Bonds3

About 4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine

4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine (PubChem CID 67256854) has the molecular formula C13H11ClF3N3O and a molecular weight of 317.70 g/mol. Its IUPAC name is 4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine
PubChem CID67256854
Molecular FormulaC13H11ClF3N3O
Molecular Weight317.70 g/mol
Exact Mass317.05
IUPAC Name4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine
SMILESC[C@@H](Oc1cc(C(F)(F)F)ccc1Cl)c1ccnc(N)n1
InChIInChI=1S/C13H11ClF3N3O/c1-7(10-4-5-19-12(18)20-10)21-11-6-8(13(15,16)17)2-3-9(11)14/h2-7H,1H3,(H2,18,19,20)/t7-/m1/s1
InChIKeyKDHZMEJAPODRDH-SSDOTTSWSA-N
XLogP3.87
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine?
The IUPAC name of 4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine (CID 67256854) is 4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine is C[C@@H](Oc1cc(C(F)(F)F)ccc1Cl)c1ccnc(N)n1.
What is the InChIKey of 4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine?
The InChIKey is KDHZMEJAPODRDH-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H11ClF3N3O/c1-7(10-4-5-19-12(18)20-10)21-11-6-8(13(15,16)17)2-3-9(11)14/h2-7H,1H3,(H2,18,19,20)/t7-/m1/s1.
What are the key properties of 4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine?
4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine has a molecular weight of 317.70 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine is sourced from PubChem (CID 67256854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).