(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol

C12H16ClF4N3O — CID 86714783

IUPAC(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol
SMILESCC(C)(C)[C@@H](CC(O)C(F)(F)F)Nc1nc(Cl)ncc1F
InChIInChI=1S/C12H16ClF4N3O/c1-11(2,3)7(4-8(21)12(15,16)17)19-9-6(14)5-18-10(13)20-9/h5,7-8,21H,4H2,1-3H3,(H,18,19,20)/t7-,8?/m1/s1
InChIKeyXMTGHFAYZNGKLG-GVHYBUMESA-N
MW329.73 g/mol
LogP3.41
Rot. Bonds4

About (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol

(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol (PubChem CID 86714783) has the molecular formula C12H16ClF4N3O and a molecular weight of 329.73 g/mol. Its IUPAC name is (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol.

Molecular Properties

Compound Name(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol
PubChem CID86714783
Molecular FormulaC12H16ClF4N3O
Molecular Weight329.73 g/mol
Exact Mass329.09
IUPAC Name(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol
SMILESCC(C)(C)[C@@H](CC(O)C(F)(F)F)Nc1nc(Cl)ncc1F
InChIInChI=1S/C12H16ClF4N3O/c1-11(2,3)7(4-8(21)12(15,16)17)19-9-6(14)5-18-10(13)20-9/h5,7-8,21H,4H2,1-3H3,(H,18,19,20)/t7-,8?/m1/s1
InChIKeyXMTGHFAYZNGKLG-GVHYBUMESA-N
XLogP3.41
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.73
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol?
The IUPAC name of (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol (CID 86714783) is (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol.
What is the SMILES notation for (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol?
The canonical SMILES for (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol is CC(C)(C)[C@@H](CC(O)C(F)(F)F)Nc1nc(Cl)ncc1F.
What is the InChIKey of (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol?
The InChIKey is XMTGHFAYZNGKLG-GVHYBUMESA-N. The full InChI is InChI=1S/C12H16ClF4N3O/c1-11(2,3)7(4-8(21)12(15,16)17)19-9-6(14)5-18-10(13)20-9/h5,7-8,21H,4H2,1-3H3,(H,18,19,20)/t7-,8?/m1/s1.
What are the key properties of (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol?
(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol has a molecular weight of 329.73 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,1,1-trifluoro-5,5-dimethylhexan-2-ol is sourced from PubChem (CID 86714783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).