(1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol

C13H19FINO — CID 171271749

IUPAC(1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1cc(I)ccc1F
InChIInChI=1S/C13H19FINO/c1-8(2)3-6-12(17)13(16)10-7-9(15)4-5-11(10)14/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3/t12-,13+/m1/s1
InChIKeyVGNLOBIBURVCHT-OLZOCXBDSA-N
MW351.20 g/mol
LogP3.23
Rot. Bonds5

About (1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol

(1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol (PubChem CID 171271749) has the molecular formula C13H19FINO and a molecular weight of 351.20 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol
PubChem CID171271749
Molecular FormulaC13H19FINO
Molecular Weight351.20 g/mol
Exact Mass351.05
IUPAC Name(1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1cc(I)ccc1F
InChIInChI=1S/C13H19FINO/c1-8(2)3-6-12(17)13(16)10-7-9(15)4-5-11(10)14/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3/t12-,13+/m1/s1
InChIKeyVGNLOBIBURVCHT-OLZOCXBDSA-N
XLogP3.23
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261683
(1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol
CID 171267862
(1R,2S)-1-amino-1-(2-fluoro-5-iodophenyl)hexan-2-ol;hydrochloride
CID 171266085
(1R)-1-(2-fluoro-5-iodophenyl)-2-methylpropan-1-amine
CID 131075545
(1R,2S)-1-amino-1-(2-fluoro-5-iodophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171266075
(1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol
CID 171268398
(1S,2R)-1-amino-1-(2,4-difluorophenyl)-5-methylhexan-2-ol
CID 171266705
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171262219
(1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol
CID 171261951
(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171265300
(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171267294
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262220

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol (CID 171271749) is (1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol is CC(C)CC[C@@H](O)[C@@H](N)c1cc(I)ccc1F.
What is the InChIKey of (1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol?
The InChIKey is VGNLOBIBURVCHT-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H19FINO/c1-8(2)3-6-12(17)13(16)10-7-9(15)4-5-11(10)14/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol?
(1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol has a molecular weight of 351.20 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171271749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).