4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile

C21H20ClF2N3 — CID 171773622

IUPAC4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile
SMILESCN1CCC12CCN(Cc1c(F)ccc(-c3ccc(C#N)c(F)c3)c1Cl)C2
InChIInChI=1S/C21H20ClF2N3/c1-26-8-6-21(26)7-9-27(13-21)12-17-18(23)5-4-16(20(17)22)14-2-3-15(11-25)19(24)10-14/h2-5,10H,6-9,12-13H2,1H3
InChIKeyWLWUPESYMBPRSA-UHFFFAOYSA-N
MW387.86 g/mol
LogP4.44
Rot. Bonds3

About 4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile

4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile (PubChem CID 171773622) has the molecular formula C21H20ClF2N3 and a molecular weight of 387.86 g/mol. Its IUPAC name is 4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile
PubChem CID171773622
Molecular FormulaC21H20ClF2N3
Molecular Weight387.86 g/mol
Exact Mass387.13
IUPAC Name4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile
SMILESCN1CCC12CCN(Cc1c(F)ccc(-c3ccc(C#N)c(F)c3)c1Cl)C2
InChIInChI=1S/C21H20ClF2N3/c1-26-8-6-21(26)7-9-27(13-21)12-17-18(23)5-4-16(20(17)22)14-2-3-15(11-25)19(24)10-14/h2-5,10H,6-9,12-13H2,1H3
InChIKeyWLWUPESYMBPRSA-UHFFFAOYSA-N
XLogP4.44
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile (CID 171773622) is 4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile is CN1CCC12CCN(Cc1c(F)ccc(-c3ccc(C#N)c(F)c3)c1Cl)C2.
What is the InChIKey of 4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is WLWUPESYMBPRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3/c1-26-8-6-21(26)7-9-27(13-21)12-17-18(23)5-4-16(20(17)22)14-2-3-15(11-25)19(24)10-14/h2-5,10H,6-9,12-13H2,1H3.
What are the key properties of 4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile?
4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 387.86 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171773622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).