(1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol

C14H21F2NO2 — CID 171268457

IUPAC(1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H21F2NO2/c1-9(2)6-7-12(18)13(17)10-4-3-5-11(8-10)19-14(15)16/h3-5,8-9,12-14,18H,6-7,17H2,1-2H3/t12-,13+/m1/s1
InChIKeyDUKWNVBYKGSELP-OLZOCXBDSA-N
MW273.32 g/mol
LogP3.08
Rot. Bonds7

About (1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol

(1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol (PubChem CID 171268457) has the molecular formula C14H21F2NO2 and a molecular weight of 273.32 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol
PubChem CID171268457
Molecular FormulaC14H21F2NO2
Molecular Weight273.32 g/mol
Exact Mass273.15
IUPAC Name(1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H21F2NO2/c1-9(2)6-7-12(18)13(17)10-4-3-5-11(8-10)19-14(15)16/h3-5,8-9,12-14,18H,6-7,17H2,1-2H3/t12-,13+/m1/s1
InChIKeyDUKWNVBYKGSELP-OLZOCXBDSA-N
XLogP3.08
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol
CID 171264181
(1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol
CID 171261271
(1R,2S)-1-amino-1-[3-(difluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171262763
3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol
CID 171260899
(1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol
CID 171269761
(1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-3-phenylpropan-2-ol
CID 171268459
methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate
CID 171270832
(1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171206124
1-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 115787675
3-amino-3-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 170874621
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161781
(1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride
CID 171268438

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol (CID 171268457) is (1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol is CC(C)CC[C@@H](O)[C@@H](N)c1cccc(OC(F)F)c1.
What is the InChIKey of (1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol?
The InChIKey is DUKWNVBYKGSELP-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H21F2NO2/c1-9(2)6-7-12(18)13(17)10-4-3-5-11(8-10)19-14(15)16/h3-5,8-9,12-14,18H,6-7,17H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol?
(1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol has a molecular weight of 273.32 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol is sourced from PubChem (CID 171268457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).