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

C14H22FNO2 — CID 171262543

IUPAC(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol
SMILESCOc1ccc(F)cc1[C@@H](N)[C@@H](O)CCC(C)C
InChIInChI=1S/C14H22FNO2/c1-9(2)4-6-12(17)14(16)11-8-10(15)5-7-13(11)18-3/h5,7-9,12,14,17H,4,6,16H2,1-3H3/t12-,14+/m0/s1
InChIKeyFFKMGOCSGDGEOY-GXTWGEPZSA-N
MW255.33 g/mol
LogP2.63
Rot. Bonds6

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

(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol (PubChem CID 171262543) has the molecular formula C14H22FNO2 and a molecular weight of 255.33 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol
PubChem CID171262543
Molecular FormulaC14H22FNO2
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC Name(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol
SMILESCOc1ccc(F)cc1[C@@H](N)[C@@H](O)CCC(C)C
InChIInChI=1S/C14H22FNO2/c1-9(2)4-6-12(17)14(16)11-8-10(15)5-7-13(11)18-3/h5,7-9,12,14,17H,4,6,16H2,1-3H3/t12-,14+/m0/s1
InChIKeyFFKMGOCSGDGEOY-GXTWGEPZSA-N
XLogP2.63
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)pentan-2-ol;hydrochloride
CID 171262540
(1S,2R)-1-amino-1-(5-fluoro-2-methoxyphenyl)propan-2-ol
CID 96620692
(1S)-1-amino-1-(5-fluoro-2-methoxyphenyl)propan-2-ol
CID 131150420
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride
CID 171261014
(1S,2R)-1-amino-1-(2,4-difluorophenyl)-5-methylhexan-2-ol
CID 171266705
(1S,2R)-1-amino-1-(2,3-dimethoxyphenyl)-5-methylhexan-2-ol
CID 171266758
(1S,2R)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171268211
(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol
CID 171261572
(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol
CID 171267104
(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261573
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-5-methylhexan-2-amine
CID 43728698
(1R)-1-(5-fluoro-2-methoxyphenyl)ethanol
CID 26597266

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol (CID 171262543) is (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol is COc1ccc(F)cc1[C@@H](N)[C@@H](O)CCC(C)C.
What is the InChIKey of (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol?
The InChIKey is FFKMGOCSGDGEOY-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H22FNO2/c1-9(2)4-6-12(17)14(16)11-8-10(15)5-7-13(11)18-3/h5,7-9,12,14,17H,4,6,16H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol?
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol has a molecular weight of 255.33 g/mol, XLogP of 2.63, 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-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171262543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).