2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile

C9H10FN3 — CID 66516228

IUPAC2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1[C@H](N)CN
InChIInChI=1S/C9H10FN3/c10-7-2-1-6(4-11)8(3-7)9(13)5-12/h1-3,9H,5,12-13H2/t9-/m1/s1
InChIKeyMIUYIGZZXSORQI-SECBINFHSA-N
MW179.20 g/mol
LogP0.66
Rot. Bonds2

About 2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile

2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile (PubChem CID 66516228) has the molecular formula C9H10FN3 and a molecular weight of 179.20 g/mol. Its IUPAC name is 2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile
PubChem CID66516228
Molecular FormulaC9H10FN3
Molecular Weight179.20 g/mol
Exact Mass179.09
IUPAC Name2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1[C@H](N)CN
InChIInChI=1S/C9H10FN3/c10-7-2-1-6(4-11)8(3-7)9(13)5-12/h1-3,9H,5,12-13H2/t9-/m1/s1
InChIKeyMIUYIGZZXSORQI-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

2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile
CID 130648474
(1R)-1-(5-fluoro-2-methylphenyl)ethane-1,2-diamine;hydrochloride
CID 66517054
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine
CID 66517956
1-(2-chloro-4-fluorophenyl)ethane-1,2-diamine
CID 55270283
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171220747
5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
CID 55265325
2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile
CID 130741286
2-(1-aminoethyl)-5-fluorobenzonitrile
CID 103845918
2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile
CID 107909602
3-(2-cyano-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170824004
2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile
CID 130703506
3-[(1S)-1,2-diaminoethyl]-2,5-dihydroxybenzonitrile
CID 130610769

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile (CID 66516228) is 2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1[C@H](N)CN.
What is the InChIKey of 2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile?
The InChIKey is MIUYIGZZXSORQI-SECBINFHSA-N. The full InChI is InChI=1S/C9H10FN3/c10-7-2-1-6(4-11)8(3-7)9(13)5-12/h1-3,9H,5,12-13H2/t9-/m1/s1.
What are the key properties of 2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile?
2-[(1S)-1,2-diaminoethyl]-4-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 2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 66516228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).