2-(trifluoromethyl)phenol;4-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine

C20H17F6N3O2 — CID 162188811

IUPAC2-(trifluoromethyl)phenol;4-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine
SMILESC[C@@H](Oc1ccccc1C(F)(F)F)c1ccnc(N)n1.Oc1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O.C7H5F3O/c1-8(10-6-7-18-12(17)19-10)20-11-5-3-2-4-9(11)13(14,15)16;8-7(9,10)5-3-1-2-4-6(5)11/h2-8H,1H3,(H2,17,18,19);1-4,11H/t8-;/m1./s1
InChIKeyZQAFZWCMUVYVNK-DDWIOCJRSA-N
MW445.36 g/mol
LogP5.63
Rot. Bonds3

About 2-(trifluoromethyl)phenol;4-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine

2-(trifluoromethyl)phenol;4-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine (PubChem CID 162188811) has the molecular formula C20H17F6N3O2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 2-(trifluoromethyl)phenol;4-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name2-(trifluoromethyl)phenol;4-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine
PubChem CID162188811
Molecular FormulaC20H17F6N3O2
Molecular Weight445.36 g/mol
Exact Mass445.12
IUPAC Name2-(trifluoromethyl)phenol;4-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine
SMILESC[C@@H](Oc1ccccc1C(F)(F)F)c1ccnc(N)n1.Oc1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O.C7H5F3O/c1-8(10-6-7-18-12(17)19-10)20-11-5-3-2-4-9(11)13(14,15)16;8-7(9,10)5-3-1-2-4-6(5)11/h2-8H,1H3,(H2,17,18,19);1-4,11H/t8-;/m1./s1
InChIKeyZQAFZWCMUVYVNK-DDWIOCJRSA-N
XLogP5.63
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.36
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine
CID 67256854
4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine
CID 80862559
ethane;2-(trifluoromethyl)phenol
CID 142291947
2-(trifluoromethyl)phenol
CID 162212145
5-[1-[2-(trifluoromethyl)phenyl]ethoxy]quinazoline-2,4-diamine
CID 11494005
4-[(1S)-1-aminoethyl]pyrimidin-2-amine
CID 82418451
2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenol
CID 60869902
4-[amino(phenyl)methyl]pyrimidin-2-amine
CID 112708629
1-[2-(trifluoromethyl)phenoxy]ethyl acetate
CID 69255536
(2R)-N-(1,3-thiazol-2-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 95308650
(2-methylpyrimidin-4-yl)-[2-(trifluoromethoxy)phenyl]methanamine
CID 115530155
1-pyridin-4-yl-2-[2-(trifluoromethyl)phenoxy]ethanol
CID 117246453

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)phenol;4-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine?
The IUPAC name of 2-(trifluoromethyl)phenol;4-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine (CID 162188811) is 2-(trifluoromethyl)phenol;4-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine.
What is the SMILES notation for 2-(trifluoromethyl)phenol;4-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine?
The canonical SMILES for 2-(trifluoromethyl)phenol;4-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine is C[C@@H](Oc1ccccc1C(F)(F)F)c1ccnc(N)n1.Oc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)phenol;4-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine?
The InChIKey is ZQAFZWCMUVYVNK-DDWIOCJRSA-N. The full InChI is InChI=1S/C13H12F3N3O.C7H5F3O/c1-8(10-6-7-18-12(17)19-10)20-11-5-3-2-4-9(11)13(14,15)16;8-7(9,10)5-3-1-2-4-6(5)11/h2-8H,1H3,(H2,17,18,19);1-4,11H/t8-;/m1./s1.
What are the key properties of 2-(trifluoromethyl)phenol;4-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine?
2-(trifluoromethyl)phenol;4-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine has a molecular weight of 445.36 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)phenol;4-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]pyrimidin-2-amine is sourced from PubChem (CID 162188811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).