(3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride

C9H9ClF2N2 — CID 171259948

IUPAC(3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@H](N)c1c(F)cccc1F
InChIInChI=1S/C9H8F2N2.ClH/c10-6-2-1-3-7(11)9(6)8(13)4-5-12;/h1-3,8H,4,13H2;1H/t8-;/m0./s1
InChIKeyBCDSCDDGSIKQLR-QRPNPIFTSA-N
MW218.63 g/mol
LogP2.30
Rot. Bonds2

About (3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride

(3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride (PubChem CID 171259948) has the molecular formula C9H9ClF2N2 and a molecular weight of 218.63 g/mol. Its IUPAC name is (3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride
PubChem CID171259948
Molecular FormulaC9H9ClF2N2
Molecular Weight218.63 g/mol
Exact Mass218.04
IUPAC Name(3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@H](N)c1c(F)cccc1F
InChIInChI=1S/C9H8F2N2.ClH/c10-6-2-1-3-7(11)9(6)8(13)4-5-12;/h1-3,8H,4,13H2;1H/t8-;/m0./s1
InChIKeyBCDSCDDGSIKQLR-QRPNPIFTSA-N
XLogP2.30
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.63
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile
CID 131439359
(3R)-3-amino-3-(2-fluorophenyl)propanenitrile;hydrochloride
CID 171260293
(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile
CID 130649067
(1R)-1-(2,6-difluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171223663
(3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride
CID 171260075
3-(2,6-difluorophenyl)-3-hydroxypropanenitrile
CID 79118056
(3R)-3-amino-3-(3-fluoro-2-pyridinyl)propanenitrile
CID 55276318
1-(2,6-difluorophenyl)butan-1-amine;hydrochloride
CID 86262880
(3R)-3-(2-bromo-6-fluorophenyl)-3-hydroxypropanenitrile
CID 131172063
(3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile
CID 55273671
(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
CID 130722844
(3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171259899

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride (CID 171259948) is (3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride is Cl.N#CC[C@H](N)c1c(F)cccc1F.
What is the InChIKey of (3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride?
The InChIKey is BCDSCDDGSIKQLR-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H8F2N2.ClH/c10-6-2-1-3-7(11)9(6)8(13)4-5-12;/h1-3,8H,4,13H2;1H/t8-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride?
(3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride has a molecular weight of 218.63 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171259948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).