4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-4-(4-fluorophenyl)butanenitrile

C18H17FN2O — CID 68912962

IUPAC4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-4-(4-fluorophenyl)butanenitrile
SMILESN#CCCC(N)(c1ccc(F)cc1)c1ccc2c(c1)COC2
InChIInChI=1S/C18H17FN2O/c19-17-6-4-15(5-7-17)18(21,8-1-9-20)16-3-2-13-11-22-12-14(13)10-16/h2-7,10H,1,8,11-12,21H2
InChIKeyPIROPIXFFJZPND-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.36
Rot. Bonds4

About 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-4-(4-fluorophenyl)butanenitrile

4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-4-(4-fluorophenyl)butanenitrile (PubChem CID 68912962) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-4-(4-fluorophenyl)butanenitrile.

Molecular Properties

Compound Name4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-4-(4-fluorophenyl)butanenitrile
PubChem CID68912962
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-4-(4-fluorophenyl)butanenitrile
SMILESN#CCCC(N)(c1ccc(F)cc1)c1ccc2c(c1)COC2
InChIInChI=1S/C18H17FN2O/c19-17-6-4-15(5-7-17)18(21,8-1-9-20)16-3-2-13-11-22-12-14(13)10-16/h2-7,10H,1,8,11-12,21H2
InChIKeyPIROPIXFFJZPND-UHFFFAOYSA-N
XLogP3.36
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Didesmethylcitalopram
CID 162976
Didesmethylescitalopram
CID 40582667
1-but-3-enyl-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 135069076
3-(3-Aminopropyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 17904254
1-(4-fluorophenyl)-1-[4-(methylamino)butyl]-3H-2-benzofuran-5-carbonitrile
CID 18382440
[1-(4-Fluorophenyl)-1,3-dihydro-2-benzofuran-5-yl]methanamine
CID 18761816
2-Amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile
CID 22960658
(1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 40582662
1-(4-Fluorophenyl)-3-[4-(methylamino)butyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 57125173
4-(4-Fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 67321697
(1S)-1-(3-aminobutyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 68420102
(1S)-1-(1-aminobutyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 68420103

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-4-(4-fluorophenyl)butanenitrile?
The IUPAC name of 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-4-(4-fluorophenyl)butanenitrile (CID 68912962) is 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-4-(4-fluorophenyl)butanenitrile.
What is the SMILES notation for 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-4-(4-fluorophenyl)butanenitrile?
The canonical SMILES for 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-4-(4-fluorophenyl)butanenitrile is N#CCCC(N)(c1ccc(F)cc1)c1ccc2c(c1)COC2.
What is the InChIKey of 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-4-(4-fluorophenyl)butanenitrile?
The InChIKey is PIROPIXFFJZPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O/c19-17-6-4-15(5-7-17)18(21,8-1-9-20)16-3-2-13-11-22-12-14(13)10-16/h2-7,10H,1,8,11-12,21H2.
What are the key properties of 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-4-(4-fluorophenyl)butanenitrile?
4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-4-(4-fluorophenyl)butanenitrile has a molecular weight of 296.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-4-(4-fluorophenyl)butanenitrile is sourced from PubChem (CID 68912962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).