3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride

C10H13ClFN3O — CID 171257777

IUPAC3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(F)c(O)c([C@H](N)CCN)c1
InChIInChI=1S/C10H12FN3O.ClH/c11-8-4-6(5-13)3-7(10(8)15)9(14)1-2-12;/h3-4,9,15H,1-2,12,14H2;1H/t9-;/m1./s1
InChIKeyPAGUZDJAEAHXCD-SBSPUUFOSA-N
MW245.69 g/mol
LogP1.17
Rot. Bonds3

About 3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride

3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride (PubChem CID 171257777) has the molecular formula C10H13ClFN3O and a molecular weight of 245.69 g/mol. Its IUPAC name is 3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
PubChem CID171257777
Molecular FormulaC10H13ClFN3O
Molecular Weight245.69 g/mol
Exact Mass245.07
IUPAC Name3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(F)c(O)c([C@H](N)CCN)c1
InChIInChI=1S/C10H12FN3O.ClH/c11-8-4-6(5-13)3-7(10(8)15)9(14)1-2-12;/h3-4,9,15H,1-2,12,14H2;1H/t9-;/m1./s1
InChIKeyPAGUZDJAEAHXCD-SBSPUUFOSA-N
XLogP1.17
TPSA96.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1-aminobutyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171254427
3-[(1R)-1-aminobutyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257770
3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-4-hydroxybenzonitrile
CID 55274982
3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile
CID 171254437
3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257755
methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate
CID 171254403
3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254106
3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257762
3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254455
3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171254416
3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile
CID 130797872
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride?
The IUPAC name of 3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride (CID 171257777) is 3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride?
The canonical SMILES for 3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride is Cl.N#Cc1cc(F)c(O)c([C@H](N)CCN)c1.
What is the InChIKey of 3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride?
The InChIKey is PAGUZDJAEAHXCD-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H12FN3O.ClH/c11-8-4-6(5-13)3-7(10(8)15)9(14)1-2-12;/h3-4,9,15H,1-2,12,14H2;1H/t9-;/m1./s1.
What are the key properties of 3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride?
3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride has a molecular weight of 245.69 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride is sourced from PubChem (CID 171257777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).