(1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol

C18H30FNO3 — CID 165352076

IUPAC(1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol
SMILESCCCCCCCCOc1ccc([C@H](O)C[C@H](N)CO)c(F)c1
InChIInChI=1S/C18H30FNO3/c1-2-3-4-5-6-7-10-23-15-8-9-16(17(19)12-15)18(22)11-14(20)13-21/h8-9,12,14,18,21-22H,2-7,10-11,13,20H2,1H3/t14-,18+/m0/s1
InChIKeyJZTQICHGZUSJQY-KBXCAEBGSA-N
MW327.44 g/mol
LogP3.31
Rot. Bonds12

About (1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol

(1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol (PubChem CID 165352076) has the molecular formula C18H30FNO3 and a molecular weight of 327.44 g/mol. Its IUPAC name is (1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol.

Molecular Properties

Compound Name(1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol
PubChem CID165352076
Molecular FormulaC18H30FNO3
Molecular Weight327.44 g/mol
Exact Mass327.22
IUPAC Name(1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol
SMILESCCCCCCCCOc1ccc([C@H](O)C[C@H](N)CO)c(F)c1
InChIInChI=1S/C18H30FNO3/c1-2-3-4-5-6-7-10-23-15-8-9-16(17(19)12-15)18(22)11-14(20)13-21/h8-9,12,14,18,21-22H,2-7,10-11,13,20H2,1H3/t14-,18+/m0/s1
InChIKeyJZTQICHGZUSJQY-KBXCAEBGSA-N
XLogP3.31
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2-fluoro-4-hexoxyphenyl)ethanamine
CID 107718481
1-(2-fluoro-4-heptoxyphenyl)ethanamine
CID 107715824
2-(4-decoxy-2-fluorophenyl)dodecan-5-ol
CID 173372389
2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]ethanol
CID 107718833
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
2-amino-3-(4-hexoxyphenyl)propan-1-ol;hydrochloride
CID 170892011
1-(2-fluoro-4-propoxyphenyl)ethanol
CID 107719521
(2-fluoro-4-nonoxyphenyl)boronic acid
CID 23005431
4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile
CID 107718107
1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
1-(2-fluoro-4-methoxyphenyl)heptan-1-amine
CID 81305340
(1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol
CID 55263608

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol?
The IUPAC name of (1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol (CID 165352076) is (1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol.
What is the SMILES notation for (1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol?
The canonical SMILES for (1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol is CCCCCCCCOc1ccc([C@H](O)C[C@H](N)CO)c(F)c1.
What is the InChIKey of (1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol?
The InChIKey is JZTQICHGZUSJQY-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H30FNO3/c1-2-3-4-5-6-7-10-23-15-8-9-16(17(19)12-15)18(22)11-14(20)13-21/h8-9,12,14,18,21-22H,2-7,10-11,13,20H2,1H3/t14-,18+/m0/s1.
What are the key properties of (1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol?
(1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol has a molecular weight of 327.44 g/mol, XLogP of 3.31, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-amino-1-(2-fluoro-4-octoxyphenyl)butane-1,4-diol is sourced from PubChem (CID 165352076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).