4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol

C12H18FNO2 — CID 171266743

IUPAC4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1ccc(O)cc1F
InChIInChI=1S/C12H18FNO2/c1-3-7(2)12(16)11(14)9-5-4-8(15)6-10(9)13/h4-7,11-12,15-16H,3,14H2,1-2H3/t7?,11-,12+/m0/s1
InChIKeyRTSYFTBNEYOHND-FRJORHAFSA-N
MW227.28 g/mol
LogP1.94
Rot. Bonds4

About 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol

4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol (PubChem CID 171266743) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol
PubChem CID171266743
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1ccc(O)cc1F
InChIInChI=1S/C12H18FNO2/c1-3-7(2)12(16)11(14)9-5-4-8(15)6-10(9)13/h4-7,11-12,15-16H,3,14H2,1-2H3/t7?,11-,12+/m0/s1
InChIKeyRTSYFTBNEYOHND-FRJORHAFSA-N
XLogP1.94
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol
CID 171266739
4-[(1R,2S)-1-amino-2-hydroxypropyl]-3-fluorophenol
CID 55270468
4-(1-amino-2-methylpropyl)-3-fluorophenol
CID 55282884
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol
CID 171266670
3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride
CID 171262914
4-(1-amino-2-methoxyethyl)-3-fluorophenol
CID 55273323
4-(1-amino-2-hydroxyethyl)-3-fluorophenol
CID 55282976
(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propan-1-amine
CID 131406912
(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylbutan-1-amine
CID 171219623
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol
CID 131559931
(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol
CID 171265293
4-[(1S)-1-aminohexyl]-3-fluorophenol;hydrochloride
CID 171218697

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol?
The IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol (CID 171266743) is 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol is CCC(C)[C@@H](O)[C@@H](N)c1ccc(O)cc1F.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol?
The InChIKey is RTSYFTBNEYOHND-FRJORHAFSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-3-7(2)12(16)11(14)9-5-4-8(15)6-10(9)13/h4-7,11-12,15-16H,3,14H2,1-2H3/t7?,11-,12+/m0/s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol?
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol has a molecular weight of 227.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol is sourced from PubChem (CID 171266743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).