4-[6-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile

C24H23FN2 — CID 10247831

IUPAC4-[6-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4CF)ccc3c2)cc1
InChIInChI=1S/C24H23FN2/c25-16-24-2-1-12-27(24)13-11-18-3-8-23-15-22(10-9-21(23)14-18)20-6-4-19(17-26)5-7-20/h3-10,14-15,24H,1-2,11-13,16H2/t24-/m0/s1
InChIKeyCDUGTNJEBHPKQS-DEOSSOPVSA-N
MW358.46 g/mol
LogP5.35
Rot. Bonds5

About 4-[6-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile

4-[6-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile (PubChem CID 10247831) has the molecular formula C24H23FN2 and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-[6-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile
PubChem CID10247831
Molecular FormulaC24H23FN2
Molecular Weight358.46 g/mol
Exact Mass358.18
IUPAC Name4-[6-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4CF)ccc3c2)cc1
InChIInChI=1S/C24H23FN2/c25-16-24-2-1-12-27(24)13-11-18-3-8-23-15-22(10-9-21(23)14-18)20-6-4-19(17-26)5-7-20/h3-10,14-15,24H,1-2,11-13,16H2/t24-/m0/s1
InChIKeyCDUGTNJEBHPKQS-DEOSSOPVSA-N
XLogP5.35
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile?
The IUPAC name of 4-[6-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile (CID 10247831) is 4-[6-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile?
The canonical SMILES for 4-[6-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile is N#Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4CF)ccc3c2)cc1.
What is the InChIKey of 4-[6-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile?
The InChIKey is CDUGTNJEBHPKQS-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H23FN2/c25-16-24-2-1-12-27(24)13-11-18-3-8-23-15-22(10-9-21(23)14-18)20-6-4-19(17-26)5-7-20/h3-10,14-15,24H,1-2,11-13,16H2/t24-/m0/s1.
What are the key properties of 4-[6-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile?
4-[6-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile has a molecular weight of 358.46 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 10247831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).