5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride

C11H14ClFN2O — CID 171211000

IUPAC5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc([C@H](N)CCCO)ccc1F
InChIInChI=1S/C11H13FN2O.ClH/c12-10-4-3-8(6-9(10)7-13)11(14)2-1-5-15;/h3-4,6,11,15H,1-2,5,14H2;1H/t11-;/m1./s1
InChIKeyBTYNYEGZIRITRD-RFVHGSKJSA-N
MW244.70 g/mol
LogP1.89
Rot. Bonds4

About 5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride

5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride (PubChem CID 171211000) has the molecular formula C11H14ClFN2O and a molecular weight of 244.70 g/mol. Its IUPAC name is 5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride
PubChem CID171211000
Molecular FormulaC11H14ClFN2O
Molecular Weight244.70 g/mol
Exact Mass244.08
IUPAC Name5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc([C@H](N)CCCO)ccc1F
InChIInChI=1S/C11H13FN2O.ClH/c12-10-4-3-8(6-9(10)7-13)11(14)2-1-5-15;/h3-4,6,11,15H,1-2,5,14H2;1H/t11-;/m1./s1
InChIKeyBTYNYEGZIRITRD-RFVHGSKJSA-N
XLogP1.89
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
CID 171210968
5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
CID 171210993
5-(1-aminobutyl)-2-fluorobenzonitrile
CID 55295759
5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile
CID 171210977
5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
CID 55265325
5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride
CID 171230575
(4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol
CID 171220953
5-amino-5-(3,4-difluorophenyl)pentan-1-ol
CID 82367220
(4R)-4-amino-4-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171205896
5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile
CID 114018008
(3S)-3-amino-3-(3,4-difluorophenyl)propan-1-ol;hydrochloride
CID 171229659
5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride?
The IUPAC name of 5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride (CID 171211000) is 5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride is Cl.N#Cc1cc([C@H](N)CCCO)ccc1F.
What is the InChIKey of 5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride?
The InChIKey is BTYNYEGZIRITRD-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H13FN2O.ClH/c12-10-4-3-8(6-9(10)7-13)11(14)2-1-5-15;/h3-4,6,11,15H,1-2,5,14H2;1H/t11-;/m1./s1.
What are the key properties of 5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride?
5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride has a molecular weight of 244.70 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 171211000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).