(2R,3R,4S,5S)-5-fluoro-4-methyl-1-(methylamino)heptane-2,3-diol

C9H20FNO2 — CID 126716033

IUPAC(2R,3R,4S,5S)-5-fluoro-4-methyl-1-(methylamino)heptane-2,3-diol
SMILESCC[C@H](F)[C@@H](C)[C@@H](O)[C@H](O)CNC
InChIInChI=1S/C9H20FNO2/c1-4-7(10)6(2)9(13)8(12)5-11-3/h6-9,11-13H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1
InChIKeyJFWCPYRJZUUZJI-BZNPZCIMSA-N
MW193.26 g/mol
LogP0.31
Rot. Bonds6

About (2R,3R,4S,5S)-5-fluoro-4-methyl-1-(methylamino)heptane-2,3-diol

(2R,3R,4S,5S)-5-fluoro-4-methyl-1-(methylamino)heptane-2,3-diol (PubChem CID 126716033) has the molecular formula C9H20FNO2 and a molecular weight of 193.26 g/mol. Its IUPAC name is (2R,3R,4S,5S)-5-fluoro-4-methyl-1-(methylamino)heptane-2,3-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-5-fluoro-4-methyl-1-(methylamino)heptane-2,3-diol
PubChem CID126716033
Molecular FormulaC9H20FNO2
Molecular Weight193.26 g/mol
Exact Mass193.15
IUPAC Name(2R,3R,4S,5S)-5-fluoro-4-methyl-1-(methylamino)heptane-2,3-diol
SMILESCC[C@H](F)[C@@H](C)[C@@H](O)[C@H](O)CNC
InChIInChI=1S/C9H20FNO2/c1-4-7(10)6(2)9(13)8(12)5-11-3/h6-9,11-13H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1
InChIKeyJFWCPYRJZUUZJI-BZNPZCIMSA-N
XLogP0.31
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-5-fluoro-4-methyl-1-(methylamino)heptane-2,3-diol?
The IUPAC name of (2R,3R,4S,5S)-5-fluoro-4-methyl-1-(methylamino)heptane-2,3-diol (CID 126716033) is (2R,3R,4S,5S)-5-fluoro-4-methyl-1-(methylamino)heptane-2,3-diol.
What is the SMILES notation for (2R,3R,4S,5S)-5-fluoro-4-methyl-1-(methylamino)heptane-2,3-diol?
The canonical SMILES for (2R,3R,4S,5S)-5-fluoro-4-methyl-1-(methylamino)heptane-2,3-diol is CC[C@H](F)[C@@H](C)[C@@H](O)[C@H](O)CNC.
What is the InChIKey of (2R,3R,4S,5S)-5-fluoro-4-methyl-1-(methylamino)heptane-2,3-diol?
The InChIKey is JFWCPYRJZUUZJI-BZNPZCIMSA-N. The full InChI is InChI=1S/C9H20FNO2/c1-4-7(10)6(2)9(13)8(12)5-11-3/h6-9,11-13H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-5-fluoro-4-methyl-1-(methylamino)heptane-2,3-diol?
(2R,3R,4S,5S)-5-fluoro-4-methyl-1-(methylamino)heptane-2,3-diol has a molecular weight of 193.26 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-5-fluoro-4-methyl-1-(methylamino)heptane-2,3-diol is sourced from PubChem (CID 126716033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).