3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile

C18H19FN2 — CID 66423884

IUPAC3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile
SMILESCCCNC(C)c1ccccc1-c1cc(F)cc(C#N)c1
InChIInChI=1S/C18H19FN2/c1-3-8-21-13(2)17-6-4-5-7-18(17)15-9-14(12-20)10-16(19)11-15/h4-7,9-11,13,21H,3,8H2,1-2H3
InChIKeyUATWPQOUHZQBCE-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.42
Rot. Bonds5

About 3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile

3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile (PubChem CID 66423884) has the molecular formula C18H19FN2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile
PubChem CID66423884
Molecular FormulaC18H19FN2
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile
SMILESCCCNC(C)c1ccccc1-c1cc(F)cc(C#N)c1
InChIInChI=1S/C18H19FN2/c1-3-8-21-13(2)17-6-4-5-7-18(17)15-9-14(12-20)10-16(19)11-15/h4-7,9-11,13,21H,3,8H2,1-2H3
InChIKeyUATWPQOUHZQBCE-UHFFFAOYSA-N
XLogP4.42
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile
CID 66423885
N-[1-[2-(2-fluorophenyl)phenyl]ethyl]propan-1-amine
CID 55078796
N-[1-[2-(3-chloro-4-fluorophenyl)phenyl]ethyl]propan-1-amine
CID 115504412
N-[1-[2-(4-propan-2-ylphenyl)phenyl]ethyl]propan-1-amine
CID 63424587
3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile
CID 82772148
N-[1-[2-(2-fluoro-5-methylphenyl)phenyl]ethyl]propan-1-amine
CID 63423907
N-[1-[2-(3-propylphenyl)phenyl]ethyl]propan-1-amine
CID 116545311
N-[1-[2-(2-chloro-4,5-difluorophenyl)phenyl]ethyl]propan-1-amine
CID 107476928
N-[1-[2-(3-fluoro-2-methylphenyl)phenyl]ethyl]propan-1-amine
CID 115502854
3-fluoro-5-[2-[(propan-2-ylamino)methyl]furan-3-yl]benzonitrile
CID 106887474
3-fluoro-5-[1-(2-methylphenyl)ethylamino]benzonitrile
CID 102815738
N-[1-[2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]ethyl]propan-1-amine
CID 63020950

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile (CID 66423884) is 3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile is CCCNC(C)c1ccccc1-c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile?
The InChIKey is UATWPQOUHZQBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2/c1-3-8-21-13(2)17-6-4-5-7-18(17)15-9-14(12-20)10-16(19)11-15/h4-7,9-11,13,21H,3,8H2,1-2H3.
What are the key properties of 3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile?
3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile has a molecular weight of 282.36 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile is sourced from PubChem (CID 66423884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).