5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile

C9H10FN3 — CID 55265325

IUPAC5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc([C@H](N)CN)ccc1F
InChIInChI=1S/C9H10FN3/c10-8-2-1-6(9(13)5-12)3-7(8)4-11/h1-3,9H,5,12-13H2/t9-/m1/s1
InChIKeyYRHGHMGRALFQNY-SECBINFHSA-N
MW179.20 g/mol
LogP0.66
Rot. Bonds2

About 5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile

5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile (PubChem CID 55265325) has the molecular formula C9H10FN3 and a molecular weight of 179.20 g/mol. Its IUPAC name is 5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
PubChem CID55265325
Molecular FormulaC9H10FN3
Molecular Weight179.20 g/mol
Exact Mass179.09
IUPAC Name5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc([C@H](N)CN)ccc1F
InChIInChI=1S/C9H10FN3/c10-8-2-1-6(9(13)5-12)3-7(8)4-11/h1-3,9H,5,12-13H2/t9-/m1/s1
InChIKeyYRHGHMGRALFQNY-SECBINFHSA-N
XLogP0.66
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1-aminobutyl)-2-fluorobenzonitrile
CID 55295759
5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
CID 171210968
5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride
CID 171230575
5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile
CID 171210977
2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile
CID 66516116
5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
CID 171210993
5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride
CID 171211000
2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile
CID 130741286
5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121
5-(1,2-diaminoethyl)-2-fluorophenol
CID 55283589
5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile
CID 107936451
4-(1-aminopropyl)-2-fluorobenzonitrile
CID 55283000

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile (CID 55265325) is 5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile is N#Cc1cc([C@H](N)CN)ccc1F.
What is the InChIKey of 5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile?
The InChIKey is YRHGHMGRALFQNY-SECBINFHSA-N. The full InChI is InChI=1S/C9H10FN3/c10-8-2-1-6(9(13)5-12)3-7(8)4-11/h1-3,9H,5,12-13H2/t9-/m1/s1.
What are the key properties of 5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile?
5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile has a molecular weight of 179.20 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 55265325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).