2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile

C18H16F2N2O — CID 77224637

IUPAC2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile
SMILESN#CCC1CC(F)CN1c1ccc(Oc2ccccc2F)cc1
InChIInChI=1S/C18H16F2N2O/c19-13-11-15(9-10-21)22(12-13)14-5-7-16(8-6-14)23-18-4-2-1-3-17(18)20/h1-8,13,15H,9,11-12H2
InChIKeyOXOWXDICPWINHO-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.45
Rot. Bonds4

About 2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile

2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile (PubChem CID 77224637) has the molecular formula C18H16F2N2O and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile
PubChem CID77224637
Molecular FormulaC18H16F2N2O
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile
SMILESN#CCC1CC(F)CN1c1ccc(Oc2ccccc2F)cc1
InChIInChI=1S/C18H16F2N2O/c19-13-11-15(9-10-21)22(12-13)14-5-7-16(8-6-14)23-18-4-2-1-3-17(18)20/h1-8,13,15H,9,11-12H2
InChIKeyOXOWXDICPWINHO-UHFFFAOYSA-N
XLogP4.45
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
CID 67085740
2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile
CID 67085837
2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile
CID 77224723
[1-[4-(2-fluorophenoxy)phenyl]-2H-pyridin-5-yl]methanamine
CID 22663866
2-[4-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile
CID 77224705
1-(chloromethyl)-4-(2-fluorophenoxy)benzene
CID 22293096
ethane;1-fluoro-2-phenoxybenzene
CID 170962676
1-fluoro-2-[3-[4-[4-[3-(2-fluorophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]benzene
CID 22338576
2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218710
2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218656
2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
CID 90157978
3-[4-(2-fluorophenoxy)phenyl]prop-2-yn-1-ol
CID 54137190

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile?
The IUPAC name of 2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile (CID 77224637) is 2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile is N#CCC1CC(F)CN1c1ccc(Oc2ccccc2F)cc1.
What is the InChIKey of 2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile?
The InChIKey is OXOWXDICPWINHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O/c19-13-11-15(9-10-21)22(12-13)14-5-7-16(8-6-14)23-18-4-2-1-3-17(18)20/h1-8,13,15H,9,11-12H2.
What are the key properties of 2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile?
2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile has a molecular weight of 314.34 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 77224637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).