(1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol

C19H13F6N3O — CID 118307516

IUPAC(1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol
SMILESO[C@@H](c1ccc(-c2cc(F)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1)C(F)F
InChIInChI=1S/C19H13F6N3O/c20-13-7-12(10-1-3-11(4-2-10)16(29)17(21)22)8-14(9-13)27-18-26-6-5-15(28-18)19(23,24)25/h1-9,16-17,29H,(H,26,27,28)/t16-/m0/s1
InChIKeyWNRZVJOUTXPDOK-INIZCTEOSA-N
MW413.32 g/mol
LogP5.34
Rot. Bonds5

About (1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol

(1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol (PubChem CID 118307516) has the molecular formula C19H13F6N3O and a molecular weight of 413.32 g/mol. Its IUPAC name is (1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol
PubChem CID118307516
Molecular FormulaC19H13F6N3O
Molecular Weight413.32 g/mol
Exact Mass413.10
IUPAC Name(1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol
SMILESO[C@@H](c1ccc(-c2cc(F)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1)C(F)F
InChIInChI=1S/C19H13F6N3O/c20-13-7-12(10-1-3-11(4-2-10)16(29)17(21)22)8-14(9-13)27-18-26-6-5-15(28-18)19(23,24)25/h1-9,16-17,29H,(H,26,27,28)/t16-/m0/s1
InChIKeyWNRZVJOUTXPDOK-INIZCTEOSA-N
XLogP5.34
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol with MolForge

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Related Compounds

8-(6-(4-(Trifluoromethyl)phenyl)-pyrimidin-4-ylamino)-1,2,3,4-tetrahydronaphthalen-2-ol
CID 11951910
1-[4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)phenyl]ethan-1-ol
CID 11523411
6-Fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 11951545
1-(3-Fluorophenyl)-2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]ethanol
CID 24824393
(1R)-1-phenyl-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethanol
CID 44204624
(1R)-1-phenyl-2-[[6-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]ethanol
CID 44204626
2-[[2-[3-[4-[(Dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44530121
3-[[4-[[2-Hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 44530268
3-[[4-[[2-Hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 44530272
2-[[2-(3-Methylanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530274
2-[[2-(4-Methylanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530275
2-[(2-Anilinopyrimidin-4-yl)amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530280

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol?
The IUPAC name of (1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol (CID 118307516) is (1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol.
What is the SMILES notation for (1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol?
The canonical SMILES for (1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol is O[C@@H](c1ccc(-c2cc(F)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1)C(F)F.
What is the InChIKey of (1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol?
The InChIKey is WNRZVJOUTXPDOK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H13F6N3O/c20-13-7-12(10-1-3-11(4-2-10)16(29)17(21)22)8-14(9-13)27-18-26-6-5-15(28-18)19(23,24)25/h1-9,16-17,29H,(H,26,27,28)/t16-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol?
(1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol has a molecular weight of 413.32 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-1-[4-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol is sourced from PubChem (CID 118307516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).