[(3S,4S)-3-amino-4-fluoro-3-heptan-3-yloxan-4-yl]methanol

C13H26FNO2 — CID 142391448

IUPAC[(3S,4S)-3-amino-4-fluoro-3-heptan-3-yloxan-4-yl]methanol
SMILESCCCCC(CC)[C@]1(N)COCC[C@@]1(F)CO
InChIInChI=1S/C13H26FNO2/c1-3-5-6-11(4-2)13(15)10-17-8-7-12(13,14)9-16/h11,16H,3-10,15H2,1-2H3/t11?,12-,13-/m1/s1
InChIKeyFCVNOIBZVFVSHB-VFRRUGBOSA-N
MW247.35 g/mol
LogP2.02
Rot. Bonds6

About [(3S,4S)-3-amino-4-fluoro-3-heptan-3-yloxan-4-yl]methanol

[(3S,4S)-3-amino-4-fluoro-3-heptan-3-yloxan-4-yl]methanol (PubChem CID 142391448) has the molecular formula C13H26FNO2 and a molecular weight of 247.35 g/mol. Its IUPAC name is [(3S,4S)-3-amino-4-fluoro-3-heptan-3-yloxan-4-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-3-amino-4-fluoro-3-heptan-3-yloxan-4-yl]methanol
PubChem CID142391448
Molecular FormulaC13H26FNO2
Molecular Weight247.35 g/mol
Exact Mass247.19
IUPAC Name[(3S,4S)-3-amino-4-fluoro-3-heptan-3-yloxan-4-yl]methanol
SMILESCCCCC(CC)[C@]1(N)COCC[C@@]1(F)CO
InChIInChI=1S/C13H26FNO2/c1-3-5-6-11(4-2)13(15)10-17-8-7-12(13,14)9-16/h11,16H,3-10,15H2,1-2H3/t11?,12-,13-/m1/s1
InChIKeyFCVNOIBZVFVSHB-VFRRUGBOSA-N
XLogP2.02
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 142391486
CID 142391486
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CID 146223017
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CID 153447617
CID 153447617
CID 165595901
CID 165595901
CID 146223019
CID 146223019
CID 153447598
CID 153447598
CID 155330622
CID 155330622
CID 155330623
CID 155330623
CID 166958860
CID 166958860
CID 177955083
CID 177955083
CID 64138054
CID 64138054

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-amino-4-fluoro-3-heptan-3-yloxan-4-yl]methanol?
The IUPAC name of [(3S,4S)-3-amino-4-fluoro-3-heptan-3-yloxan-4-yl]methanol (CID 142391448) is [(3S,4S)-3-amino-4-fluoro-3-heptan-3-yloxan-4-yl]methanol.
What is the SMILES notation for [(3S,4S)-3-amino-4-fluoro-3-heptan-3-yloxan-4-yl]methanol?
The canonical SMILES for [(3S,4S)-3-amino-4-fluoro-3-heptan-3-yloxan-4-yl]methanol is CCCCC(CC)[C@]1(N)COCC[C@@]1(F)CO.
What is the InChIKey of [(3S,4S)-3-amino-4-fluoro-3-heptan-3-yloxan-4-yl]methanol?
The InChIKey is FCVNOIBZVFVSHB-VFRRUGBOSA-N. The full InChI is InChI=1S/C13H26FNO2/c1-3-5-6-11(4-2)13(15)10-17-8-7-12(13,14)9-16/h11,16H,3-10,15H2,1-2H3/t11?,12-,13-/m1/s1.
What are the key properties of [(3S,4S)-3-amino-4-fluoro-3-heptan-3-yloxan-4-yl]methanol?
[(3S,4S)-3-amino-4-fluoro-3-heptan-3-yloxan-4-yl]methanol has a molecular weight of 247.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-amino-4-fluoro-3-heptan-3-yloxan-4-yl]methanol is sourced from PubChem (CID 142391448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).