2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile

C11H11FN2O — CID 107923342

IUPAC2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1ccc(O[C@H]2CCNC2)cc1F
InChIInChI=1S/C11H11FN2O/c12-11-5-9(2-1-8(11)6-13)15-10-3-4-14-7-10/h1-2,5,10,14H,3-4,7H2/t10-/m0/s1
InChIKeyQDGZMUQADGDYAX-JTQLQIEISA-N
MW206.22 g/mol
LogP1.44
Rot. Bonds2

About 2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile

2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 107923342) has the molecular formula C11H11FN2O and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile
PubChem CID107923342
Molecular FormulaC11H11FN2O
Molecular Weight206.22 g/mol
Exact Mass206.09
IUPAC Name2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1ccc(O[C@H]2CCNC2)cc1F
InChIInChI=1S/C11H11FN2O/c12-11-5-9(2-1-8(11)6-13)15-10-3-4-14-7-10/h1-2,5,10,14H,3-4,7H2/t10-/m0/s1
InChIKeyQDGZMUQADGDYAX-JTQLQIEISA-N
XLogP1.44
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-pyrrolidin-3-yloxybenzonitrile
CID 107923350
2-fluoro-4-[(3R)-piperidin-3-yl]oxybenzonitrile
CID 86333460
(3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine
CID 83234121
(3S)-3-(4-fluorophenoxy)pyrrolidine
CID 26192125
2-fluoro-4-piperidin-3-yloxyaniline
CID 89089134
2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile
CID 107923348
5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile
CID 66248002
5-[(3S)-pyrrolidin-3-yl]oxy-1H-indole
CID 141128879
2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid
CID 167896040
3-[4-(1-fluoroethyl)phenoxy]pyrrolidine
CID 115026405
4-(3,4-difluorophenoxy)azepane
CID 63904830
3-piperidin-3-yloxybenzonitrile
CID 22309128

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile (CID 107923342) is 2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile is N#Cc1ccc(O[C@H]2CCNC2)cc1F.
What is the InChIKey of 2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is QDGZMUQADGDYAX-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11FN2O/c12-11-5-9(2-1-8(11)6-13)15-10-3-4-14-7-10/h1-2,5,10,14H,3-4,7H2/t10-/m0/s1.
What are the key properties of 2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile?
2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 206.22 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 107923342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).