6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile

C10H12FN3 — CID 55275072

IUPAC6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile
SMILESCC[C@@H](N)c1ccc(N)c(C#N)c1F
InChIInChI=1S/C10H12FN3/c1-2-8(13)6-3-4-9(14)7(5-12)10(6)11/h3-4,8H,2,13-14H2,1H3/t8-/m1/s1
InChIKeyKFEHSGFAJUHBFI-MRVPVSSYSA-N
MW193.22 g/mol
LogP1.69
Rot. Bonds2

About 6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile

6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile (PubChem CID 55275072) has the molecular formula C10H12FN3 and a molecular weight of 193.22 g/mol. Its IUPAC name is 6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile
PubChem CID55275072
Molecular FormulaC10H12FN3
Molecular Weight193.22 g/mol
Exact Mass193.10
IUPAC Name6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile
SMILESCC[C@@H](N)c1ccc(N)c(C#N)c1F
InChIInChI=1S/C10H12FN3/c1-2-8(13)6-3-4-9(14)7(5-12)10(6)11/h3-4,8H,2,13-14H2,1H3/t8-/m1/s1
InChIKeyKFEHSGFAJUHBFI-MRVPVSSYSA-N
XLogP1.69
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-aminopropyl]-6-fluoro-2-hydroxybenzonitrile
CID 55275570
3-[(1R)-1-amino-2-hydroxyethyl]-6-(dimethylamino)-2-fluorobenzonitrile
CID 66514243
3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile
CID 130742147
3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile
CID 165344807
6-amino-3-ethoxy-2-methylbenzonitrile
CID 82014812
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile
CID 66511897
3-amino-2-fluoro-6-methylbenzonitrile
CID 83410294
1-(2-fluoro-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 167713058
(1R)-1-(3-bromo-2-fluorophenyl)propan-1-amine
CID 131190372
4-(1-aminopropyl)-2-fluorobenzene-1,3-diol
CID 130062351
2-(1-aminopropyl)-3,6-dihydroxybenzonitrile
CID 130061973
1-(2-fluorophenyl)propan-1-amine
CID 18439474

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile?
The IUPAC name of 6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile (CID 55275072) is 6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile.
What is the SMILES notation for 6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile?
The canonical SMILES for 6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile is CC[C@@H](N)c1ccc(N)c(C#N)c1F.
What is the InChIKey of 6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile?
The InChIKey is KFEHSGFAJUHBFI-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H12FN3/c1-2-8(13)6-3-4-9(14)7(5-12)10(6)11/h3-4,8H,2,13-14H2,1H3/t8-/m1/s1.
What are the key properties of 6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile?
6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile has a molecular weight of 193.22 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(1R)-1-aminopropyl]-2-fluorobenzonitrile is sourced from PubChem (CID 55275072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).