(2S)-5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol

C19H16F9NO3 — CID 86639121

IUPAC(2S)-5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol
SMILESNCC(C[C@H](O)C(F)(F)F)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H16F9NO3/c20-17(21,22)15(30)9-16(10-29,11-3-1-5-13(7-11)31-18(23,24)25)12-4-2-6-14(8-12)32-19(26,27)28/h1-8,15,30H,9-10,29H2/t15-/m0/s1
InChIKeyHIRRJXVLLVULSL-HNNXBMFYSA-N
MW477.32 g/mol
LogP5.04
Rot. Bonds7

About (2S)-5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol

(2S)-5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol (PubChem CID 86639121) has the molecular formula C19H16F9NO3 and a molecular weight of 477.32 g/mol. Its IUPAC name is (2S)-5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol.

Molecular Properties

Compound Name(2S)-5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol
PubChem CID86639121
Molecular FormulaC19H16F9NO3
Molecular Weight477.32 g/mol
Exact Mass477.10
IUPAC Name(2S)-5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol
SMILESNCC(C[C@H](O)C(F)(F)F)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H16F9NO3/c20-17(21,22)15(30)9-16(10-29,11-3-1-5-13(7-11)31-18(23,24)25)12-4-2-6-14(8-12)32-19(26,27)28/h1-8,15,30H,9-10,29H2/t15-/m0/s1
InChIKeyHIRRJXVLLVULSL-HNNXBMFYSA-N
XLogP5.04
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.32
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol
CID 87142058
3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine
CID 59192639
4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 24952899
2-amino-1-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 122199367
2-methyl-2-[3-(trifluoromethyl)phenoxy]propan-1-amine
CID 62352644
3-[3-(trifluoromethoxy)phenyl]pentan-3-ol
CID 62917897
3,3-dimethyl-2-[3-(trifluoromethoxy)phenyl]butan-2-ol
CID 113302780
2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 62916357
4-methoxy-2-[3-(trifluoromethoxy)phenyl]butan-2-ol
CID 55131912
1,1,1-trifluoro-3-[N-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]propan-2-ol
CID 10348119
3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171862621
1-amino-2-[3-(difluoromethoxy)phenyl]propan-2-ol
CID 107105450

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol?
The IUPAC name of (2S)-5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol (CID 86639121) is (2S)-5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol.
What is the SMILES notation for (2S)-5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol?
The canonical SMILES for (2S)-5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol is NCC(C[C@H](O)C(F)(F)F)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (2S)-5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol?
The InChIKey is HIRRJXVLLVULSL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16F9NO3/c20-17(21,22)15(30)9-16(10-29,11-3-1-5-13(7-11)31-18(23,24)25)12-4-2-6-14(8-12)32-19(26,27)28/h1-8,15,30H,9-10,29H2/t15-/m0/s1.
What are the key properties of (2S)-5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol?
(2S)-5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol has a molecular weight of 477.32 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-1,1,1-trifluoro-4,4-bis[3-(trifluoromethoxy)phenyl]pentan-2-ol is sourced from PubChem (CID 86639121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).