3-ethyl-3-fluoro-2-hydroxyheptanenitrile

C9H16FNO — CID 123922312

IUPAC3-ethyl-3-fluoro-2-hydroxyheptanenitrile
SMILESCCCCC(F)(CC)C(O)C#N
InChIInChI=1S/C9H16FNO/c1-3-5-6-9(10,4-2)8(12)7-11/h8,12H,3-6H2,1-2H3
InChIKeyDELHJOFUCSXCCS-UHFFFAOYSA-N
MW173.23 g/mol
LogP2.18
Rot. Bonds5

About 3-ethyl-3-fluoro-2-hydroxyheptanenitrile

3-ethyl-3-fluoro-2-hydroxyheptanenitrile (PubChem CID 123922312) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is 3-ethyl-3-fluoro-2-hydroxyheptanenitrile.

Molecular Properties

Compound Name3-ethyl-3-fluoro-2-hydroxyheptanenitrile
PubChem CID123922312
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name3-ethyl-3-fluoro-2-hydroxyheptanenitrile
SMILESCCCCC(F)(CC)C(O)C#N
InChIInChI=1S/C9H16FNO/c1-3-5-6-9(10,4-2)8(12)7-11/h8,12H,3-6H2,1-2H3
InChIKeyDELHJOFUCSXCCS-UHFFFAOYSA-N
XLogP2.18
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dichloro-2-hydroxyundecanenitrile
CID 11107813
ethane;2-fluoro-2-methylhexane
CID 142890341
6-butyl-6-fluoroundecane
CID 11424735
3,3-difluoro-2-hydroxy-4-methylpentanenitrile
CID 10080551
5,5-difluorononane
CID 21410163
2-ethyl-3-hydroxyheptanenitrile
CID 79131820
(3S)-4,4-dimethyloct-1-yn-3-ol
CID 54523501
5-ethylnonan-5-amine;hydrochloride
CID 174766496
5-butylnonan-5-yl(trihydroxy)phosphanium
CID 172861013
2-hydroxy-2-methylhexanenitrile
CID 10942429
2-ethyl-2-methylhexanenitrile
CID 57197936
tris(1-hydroxypropyl)-tetradecylphosphanium
CID 23087001

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-fluoro-2-hydroxyheptanenitrile?
The IUPAC name of 3-ethyl-3-fluoro-2-hydroxyheptanenitrile (CID 123922312) is 3-ethyl-3-fluoro-2-hydroxyheptanenitrile.
What is the SMILES notation for 3-ethyl-3-fluoro-2-hydroxyheptanenitrile?
The canonical SMILES for 3-ethyl-3-fluoro-2-hydroxyheptanenitrile is CCCCC(F)(CC)C(O)C#N.
What is the InChIKey of 3-ethyl-3-fluoro-2-hydroxyheptanenitrile?
The InChIKey is DELHJOFUCSXCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO/c1-3-5-6-9(10,4-2)8(12)7-11/h8,12H,3-6H2,1-2H3.
What are the key properties of 3-ethyl-3-fluoro-2-hydroxyheptanenitrile?
3-ethyl-3-fluoro-2-hydroxyheptanenitrile has a molecular weight of 173.23 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-fluoro-2-hydroxyheptanenitrile is sourced from PubChem (CID 123922312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).