[(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol

C13H18FNO2 — CID 58406100

IUPAC[(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol
SMILESC[C@H]1C[C@@H](CO)[C@](N)(c2ccccc2F)CO1
InChIInChI=1S/C13H18FNO2/c1-9-6-10(7-16)13(15,8-17-9)11-4-2-3-5-12(11)14/h2-5,9-10,16H,6-8,15H2,1H3/t9-,10-,13-/m0/s1
InChIKeyTXZBHQKKUZTQSO-KWBADKCTSA-N
MW239.29 g/mol
LogP1.40
Rot. Bonds2

About [(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol

[(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol (PubChem CID 58406100) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is [(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol.

Molecular Properties

Compound Name[(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol
PubChem CID58406100
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name[(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol
SMILESC[C@H]1C[C@@H](CO)[C@](N)(c2ccccc2F)CO1
InChIInChI=1S/C13H18FNO2/c1-9-6-10(7-16)13(15,8-17-9)11-4-2-3-5-12(11)14/h2-5,9-10,16H,6-8,15H2,1H3/t9-,10-,13-/m0/s1
InChIKeyTXZBHQKKUZTQSO-KWBADKCTSA-N
XLogP1.40
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,4R,5S)-5-amino-2-ethyl-5-(2-fluorophenyl)oxan-4-yl]methanol
CID 58406074
[(3R,4S)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol
CID 67477643
[(3R,4S,6S)-4-amino-6-ethyl-4-(2-fluorophenyl)oxan-3-yl]methanol
CID 59621338
[(2S,3R,4S)-4-amino-4-(2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methanol
CID 66869282
[4-amino-4-(2-fluorophenyl)-2-(methoxymethyl)oxolan-3-yl]methanol
CID 67477691
[(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol
CID 59281210
[2-amino-2-(2-fluorophenyl)cyclohexyl]methanol;phenylmethanol
CID 143834699
[(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol
CID 126659760
[(2R,4R,5S)-5-amino-2-cyclopropyl-5-phenyloxan-4-yl]methanol
CID 118642643
N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide
CID 121372447
(3S,4R)-4-amino-4-(2-fluorophenyl)oxolane-3-carboxylic acid
CID 123956651
1-(2-fluorophenyl)-2,3-dimethylcyclohexan-1-amine
CID 64774969

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol?
The IUPAC name of [(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol (CID 58406100) is [(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol.
What is the SMILES notation for [(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol?
The canonical SMILES for [(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol is C[C@H]1C[C@@H](CO)[C@](N)(c2ccccc2F)CO1.
What is the InChIKey of [(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol?
The InChIKey is TXZBHQKKUZTQSO-KWBADKCTSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9-6-10(7-16)13(15,8-17-9)11-4-2-3-5-12(11)14/h2-5,9-10,16H,6-8,15H2,1H3/t9-,10-,13-/m0/s1.
What are the key properties of [(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol?
[(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol has a molecular weight of 239.29 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol is sourced from PubChem (CID 58406100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).