(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid

C11H12ClF6N3O3 — CID 87343990

IUPAC(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid
SMILESC[C@@H](O)[C@@H](C)Nc1nc(Cl)ncc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H11ClF3N3O.C2HF3O2/c1-4(5(2)17)15-7-6(9(11,12)13)3-14-8(10)16-7;3-2(4,5)1(6)7/h3-5,17H,1-2H3,(H,14,15,16);(H,6,7)/t4-,5-;/m1./s1
InChIKeyJWMYSWIOQYSKTM-TYSVMGFPSA-N
MW383.68 g/mol
LogP2.96
Rot. Bonds3

About (2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid

(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 87343990) has the molecular formula C11H12ClF6N3O3 and a molecular weight of 383.68 g/mol. Its IUPAC name is (2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID87343990
Molecular FormulaC11H12ClF6N3O3
Molecular Weight383.68 g/mol
Exact Mass383.05
IUPAC Name(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid
SMILESC[C@@H](O)[C@@H](C)Nc1nc(Cl)ncc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H11ClF3N3O.C2HF3O2/c1-4(5(2)17)15-7-6(9(11,12)13)3-14-8(10)16-7;3-2(4,5)1(6)7/h3-5,17H,1-2H3,(H,14,15,16);(H,6,7)/t4-,5-;/m1./s1
InChIKeyJWMYSWIOQYSKTM-TYSVMGFPSA-N
XLogP2.96
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.68
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid (CID 87343990) is (2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid is C[C@@H](O)[C@@H](C)Nc1nc(Cl)ncc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is JWMYSWIOQYSKTM-TYSVMGFPSA-N. The full InChI is InChI=1S/C9H11ClF3N3O.C2HF3O2/c1-4(5(2)17)15-7-6(9(11,12)13)3-14-8(10)16-7;3-2(4,5)1(6)7/h3-5,17H,1-2H3,(H,14,15,16);(H,6,7)/t4-,5-;/m1./s1.
What are the key properties of (2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid?
(2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 383.68 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87343990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).