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

C13H18ClFN2 — CID 171210993

IUPAC5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
SMILESCC(C)CC[C@@H](N)c1ccc(F)c(C#N)c1.Cl
InChIInChI=1S/C13H17FN2.ClH/c1-9(2)3-6-13(16)10-4-5-12(14)11(7-10)8-15;/h4-5,7,9,13H,3,6,16H2,1-2H3;1H/t13-;/m1./s1
InChIKeyDSMAVXAVBGASRN-BTQNPOSSSA-N
MW256.75 g/mol
LogP3.56
Rot. Bonds4

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

5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride (PubChem CID 171210993) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
PubChem CID171210993
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
SMILESCC(C)CC[C@@H](N)c1ccc(F)c(C#N)c1.Cl
InChIInChI=1S/C13H17FN2.ClH/c1-9(2)3-6-13(16)10-4-5-12(14)11(7-10)8-15;/h4-5,7,9,13H,3,6,16H2,1-2H3;1H/t13-;/m1./s1
InChIKeyDSMAVXAVBGASRN-BTQNPOSSSA-N
XLogP3.56
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
CID 171210968
5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride
CID 171230575
5-(1-aminobutyl)-2-fluorobenzonitrile
CID 55295759
5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride
CID 171211000
5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile
CID 171210977
5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
CID 55265325
1-(3,4-difluorophenyl)-4-methylpentan-1-amine
CID 43210140
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171222184
5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile
CID 107936451
5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121
(1R)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171201487
4-(1-aminopropyl)-2-fluorobenzonitrile
CID 55283000

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride?
The IUPAC name of 5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride (CID 171210993) is 5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride is CC(C)CC[C@@H](N)c1ccc(F)c(C#N)c1.Cl.
What is the InChIKey of 5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride?
The InChIKey is DSMAVXAVBGASRN-BTQNPOSSSA-N. The full InChI is InChI=1S/C13H17FN2.ClH/c1-9(2)3-6-13(16)10-4-5-12(14)11(7-10)8-15;/h4-5,7,9,13H,3,6,16H2,1-2H3;1H/t13-;/m1./s1.
What are the key properties of 5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride?
5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride has a molecular weight of 256.75 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 171210993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).