(4S)-4-fluoropyrrolidine-2-carbonitrile;molecular hydrogen

C5H9FN2 — CID 177001376

IUPAC(4S)-4-fluoropyrrolidine-2-carbonitrile;molecular hydrogen
SMILESN#CC1C[C@H](F)CN1.[H][H]
InChIInChI=1S/C5H7FN2.H2/c6-4-1-5(2-7)8-3-4;/h4-5,8H,1,3H2;1H/t4-,5?;/m0./s1
InChIKeyOAYKEBQXNVCAGZ-PHHGQXFYSA-N
MW116.14 g/mol
LogP0.46
Rot. Bonds

About (4S)-4-fluoropyrrolidine-2-carbonitrile;molecular hydrogen

(4S)-4-fluoropyrrolidine-2-carbonitrile;molecular hydrogen (PubChem CID 177001376) has the molecular formula C5H9FN2 and a molecular weight of 116.14 g/mol. Its IUPAC name is (4S)-4-fluoropyrrolidine-2-carbonitrile;molecular hydrogen.

Molecular Properties

Compound Name(4S)-4-fluoropyrrolidine-2-carbonitrile;molecular hydrogen
PubChem CID177001376
Molecular FormulaC5H9FN2
Molecular Weight116.14 g/mol
Exact Mass116.07
IUPAC Name(4S)-4-fluoropyrrolidine-2-carbonitrile;molecular hydrogen
SMILESN#CC1C[C@H](F)CN1.[H][H]
InChIInChI=1S/C5H7FN2.H2/c6-4-1-5(2-7)8-3-4;/h4-5,8H,1,3H2;1H/t4-,5?;/m0./s1
InChIKeyOAYKEBQXNVCAGZ-PHHGQXFYSA-N
XLogP0.46
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.14
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoropyrrolidin-2-ol
CID 89311737
4-methylpiperidine-2-carbonitrile
CID 18928247
5-tert-butylpiperazine-2-carbonitrile
CID 154601249
(2R)-azetidine-2-carbonitrile;hydrochloride
CID 118798148
(3R,5R)-3,5-difluoropiperidine
CID 96532302
[(2S,4R)-4-fluoropyrrolidin-2-yl]methanamine
CID 167726327
(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine
CID 59459275
2-cyclopentyl-4-fluoropyrrolidine
CID 84716648
4-ethylpiperidine-2-carbonitrile
CID 56972748
(1S)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanol
CID 124669253
2-cyclopentyl-4-fluoropyrrolidine;hydrochloride
CID 115019680
piperidine-2-carbonitrile
CID 71315056

Frequently Asked Questions

What is the IUPAC name of (4S)-4-fluoropyrrolidine-2-carbonitrile;molecular hydrogen?
The IUPAC name of (4S)-4-fluoropyrrolidine-2-carbonitrile;molecular hydrogen (CID 177001376) is (4S)-4-fluoropyrrolidine-2-carbonitrile;molecular hydrogen.
What is the SMILES notation for (4S)-4-fluoropyrrolidine-2-carbonitrile;molecular hydrogen?
The canonical SMILES for (4S)-4-fluoropyrrolidine-2-carbonitrile;molecular hydrogen is N#CC1C[C@H](F)CN1.[H][H].
What is the InChIKey of (4S)-4-fluoropyrrolidine-2-carbonitrile;molecular hydrogen?
The InChIKey is OAYKEBQXNVCAGZ-PHHGQXFYSA-N. The full InChI is InChI=1S/C5H7FN2.H2/c6-4-1-5(2-7)8-3-4;/h4-5,8H,1,3H2;1H/t4-,5?;/m0./s1.
What are the key properties of (4S)-4-fluoropyrrolidine-2-carbonitrile;molecular hydrogen?
(4S)-4-fluoropyrrolidine-2-carbonitrile;molecular hydrogen has a molecular weight of 116.14 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-fluoropyrrolidine-2-carbonitrile;molecular hydrogen is sourced from PubChem (CID 177001376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).