(2S,3S)-3-cyclohexyl-2-fluoro-3-hydroxypropanenitrile

C9H14FNO — CID 130918427

IUPAC(2S,3S)-3-cyclohexyl-2-fluoro-3-hydroxypropanenitrile
SMILESN#C[C@H](F)[C@@H](O)C1CCCCC1
InChIInChI=1S/C9H14FNO/c10-8(6-11)9(12)7-4-2-1-3-5-7/h7-9,12H,1-5H2/t8-,9-/m0/s1
InChIKeyQCBBZBXXVRDWNO-IUCAKERBSA-N
MW171.22 g/mol
LogP1.79
Rot. Bonds2

About (2S,3S)-3-cyclohexyl-2-fluoro-3-hydroxypropanenitrile

(2S,3S)-3-cyclohexyl-2-fluoro-3-hydroxypropanenitrile (PubChem CID 130918427) has the molecular formula C9H14FNO and a molecular weight of 171.22 g/mol. Its IUPAC name is (2S,3S)-3-cyclohexyl-2-fluoro-3-hydroxypropanenitrile.

Molecular Properties

Compound Name(2S,3S)-3-cyclohexyl-2-fluoro-3-hydroxypropanenitrile
PubChem CID130918427
Molecular FormulaC9H14FNO
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name(2S,3S)-3-cyclohexyl-2-fluoro-3-hydroxypropanenitrile
SMILESN#C[C@H](F)[C@@H](O)C1CCCCC1
InChIInChI=1S/C9H14FNO/c10-8(6-11)9(12)7-4-2-1-3-5-7/h7-9,12H,1-5H2/t8-,9-/m0/s1
InChIKeyQCBBZBXXVRDWNO-IUCAKERBSA-N
XLogP1.79
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-cyclohexyl-2-fluoro-3-hydroxypropanenitrile?
The IUPAC name of (2S,3S)-3-cyclohexyl-2-fluoro-3-hydroxypropanenitrile (CID 130918427) is (2S,3S)-3-cyclohexyl-2-fluoro-3-hydroxypropanenitrile.
What is the SMILES notation for (2S,3S)-3-cyclohexyl-2-fluoro-3-hydroxypropanenitrile?
The canonical SMILES for (2S,3S)-3-cyclohexyl-2-fluoro-3-hydroxypropanenitrile is N#C[C@H](F)[C@@H](O)C1CCCCC1.
What is the InChIKey of (2S,3S)-3-cyclohexyl-2-fluoro-3-hydroxypropanenitrile?
The InChIKey is QCBBZBXXVRDWNO-IUCAKERBSA-N. The full InChI is InChI=1S/C9H14FNO/c10-8(6-11)9(12)7-4-2-1-3-5-7/h7-9,12H,1-5H2/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-3-cyclohexyl-2-fluoro-3-hydroxypropanenitrile?
(2S,3S)-3-cyclohexyl-2-fluoro-3-hydroxypropanenitrile has a molecular weight of 171.22 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-cyclohexyl-2-fluoro-3-hydroxypropanenitrile is sourced from PubChem (CID 130918427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).