4-(1-aminopropyl)-2-fluorobenzonitrile

C10H11FN2 — CID 55283000

IUPAC4-(1-aminopropyl)-2-fluorobenzonitrile
SMILESCCC(N)c1ccc(C#N)c(F)c1
InChIInChI=1S/C10H11FN2/c1-2-10(13)7-3-4-8(6-12)9(11)5-7/h3-5,10H,2,13H2,1H3
InChIKeyFXDFJVIMKHGFKF-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.11
Rot. Bonds2

About 4-(1-aminopropyl)-2-fluorobenzonitrile

4-(1-aminopropyl)-2-fluorobenzonitrile (PubChem CID 55283000) has the molecular formula C10H11FN2 and a molecular weight of 178.21 g/mol. Its IUPAC name is 4-(1-aminopropyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(1-aminopropyl)-2-fluorobenzonitrile
PubChem CID55283000
Molecular FormulaC10H11FN2
Molecular Weight178.21 g/mol
Exact Mass178.09
IUPAC Name4-(1-aminopropyl)-2-fluorobenzonitrile
SMILESCCC(N)c1ccc(C#N)c(F)c1
InChIInChI=1S/C10H11FN2/c1-2-10(13)7-3-4-8(6-12)9(11)5-7/h3-5,10H,2,13H2,1H3
InChIKeyFXDFJVIMKHGFKF-UHFFFAOYSA-N
XLogP2.11
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
5-(1-aminobutyl)-2-fluorobenzonitrile
CID 55295759
5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
CID 171210968
2-amino-2-(4-cyano-3-fluorophenyl)acetic acid
CID 55297389
5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
CID 55265325
(1S)-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 55255857
5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride
CID 171230575
5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
CID 171210993
3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107114269
2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile
CID 103930722
[5-(1-aminopropyl)-2-fluorophenyl]methanol
CID 55283310
4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile
CID 131168219

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminopropyl)-2-fluorobenzonitrile?
The IUPAC name of 4-(1-aminopropyl)-2-fluorobenzonitrile (CID 55283000) is 4-(1-aminopropyl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(1-aminopropyl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(1-aminopropyl)-2-fluorobenzonitrile is CCC(N)c1ccc(C#N)c(F)c1.
What is the InChIKey of 4-(1-aminopropyl)-2-fluorobenzonitrile?
The InChIKey is FXDFJVIMKHGFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2/c1-2-10(13)7-3-4-8(6-12)9(11)5-7/h3-5,10H,2,13H2,1H3.
What are the key properties of 4-(1-aminopropyl)-2-fluorobenzonitrile?
4-(1-aminopropyl)-2-fluorobenzonitrile has a molecular weight of 178.21 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminopropyl)-2-fluorobenzonitrile is sourced from PubChem (CID 55283000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).