(1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol

C14H20F3NO2 — CID 171264181

IUPAC(1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H20F3NO2/c1-9(2)6-7-12(19)13(18)10-4-3-5-11(8-10)20-14(15,16)17/h3-5,8-9,12-13,19H,6-7,18H2,1-2H3/t12-,13+/m0/s1
InChIKeyBJIUROWPNKRQEC-QWHCGFSZSA-N
MW291.31 g/mol
LogP3.38
Rot. Bonds6

About (1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol

(1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol (PubChem CID 171264181) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is (1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol
PubChem CID171264181
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name(1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H20F3NO2/c1-9(2)6-7-12(19)13(18)10-4-3-5-11(8-10)20-14(15,16)17/h3-5,8-9,12-13,19H,6-7,18H2,1-2H3/t12-,13+/m0/s1
InChIKeyBJIUROWPNKRQEC-QWHCGFSZSA-N
XLogP3.38
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161781
(1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol
CID 171268457
(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 94895047
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777
(1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol
CID 171261271
(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171161785
[4-methyl-1-[3-(trifluoromethoxy)phenyl]pentyl]hydrazine
CID 105207651
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830
(1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol
CID 171269761
3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol
CID 171260899
2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 107443824

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol (CID 171264181) is (1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol is CC(C)CC[C@H](O)[C@H](N)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol?
The InChIKey is BJIUROWPNKRQEC-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-9(2)6-7-12(19)13(18)10-4-3-5-11(8-10)20-14(15,16)17/h3-5,8-9,12-13,19H,6-7,18H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol?
(1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol has a molecular weight of 291.31 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol is sourced from PubChem (CID 171264181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).