2-[[(1S)-1-(2,4-difluorophenyl)ethyl]-methylamino]acetonitrile

C11H12F2N2 — CID 129488563

IUPAC2-[[(1S)-1-(2,4-difluorophenyl)ethyl]-methylamino]acetonitrile
SMILESC[C@@H](c1ccc(F)cc1F)N(C)CC#N
InChIInChI=1S/C11H12F2N2/c1-8(15(2)6-5-14)10-4-3-9(12)7-11(10)13/h3-4,7-8H,6H2,1-2H3/t8-/m0/s1
InChIKeyGZFSUGSVYIZLSA-QMMMGPOBSA-N
MW210.23 g/mol
LogP2.48
Rot. Bonds3

About 2-[[(1S)-1-(2,4-difluorophenyl)ethyl]-methylamino]acetonitrile

2-[[(1S)-1-(2,4-difluorophenyl)ethyl]-methylamino]acetonitrile (PubChem CID 129488563) has the molecular formula C11H12F2N2 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-[[(1S)-1-(2,4-difluorophenyl)ethyl]-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[(1S)-1-(2,4-difluorophenyl)ethyl]-methylamino]acetonitrile
PubChem CID129488563
Molecular FormulaC11H12F2N2
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name2-[[(1S)-1-(2,4-difluorophenyl)ethyl]-methylamino]acetonitrile
SMILESC[C@@H](c1ccc(F)cc1F)N(C)CC#N
InChIInChI=1S/C11H12F2N2/c1-8(15(2)6-5-14)10-4-3-9(12)7-11(10)13/h3-4,7-8H,6H2,1-2H3/t8-/m0/s1
InChIKeyGZFSUGSVYIZLSA-QMMMGPOBSA-N
XLogP2.48
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-N-methyl-N-(2-methylsulfonylethyl)ethanamine
CID 86866890
(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 94828068
1-(2,4-difluorophenyl)-N-methyl-N-(piperidin-2-ylmethyl)ethanamine
CID 106622772
1-(2,4-difluorophenyl)-N,N,2-trimethylpropan-1-amine
CID 89477372
2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile
CID 78939218
3-[(2,5-difluorophenyl)methyl-methylamino]butanenitrile
CID 55218439
2,4-difluoro-1-[(2R)-3-methylbutan-2-yl]benzene
CID 121459140
(2,4-difluorophenyl)-(dimethylamino)methanol
CID 116909567
2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetonitrile
CID 51075291
1-(2,4-difluorophenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 116904820
1-(2,4-difluorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]ethanamine
CID 43680818
[(1S)-1-(2,4-difluorophenyl)ethyl]azanium chloride
CID 89251980

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2,4-difluorophenyl)ethyl]-methylamino]acetonitrile?
The IUPAC name of 2-[[(1S)-1-(2,4-difluorophenyl)ethyl]-methylamino]acetonitrile (CID 129488563) is 2-[[(1S)-1-(2,4-difluorophenyl)ethyl]-methylamino]acetonitrile.
What is the SMILES notation for 2-[[(1S)-1-(2,4-difluorophenyl)ethyl]-methylamino]acetonitrile?
The canonical SMILES for 2-[[(1S)-1-(2,4-difluorophenyl)ethyl]-methylamino]acetonitrile is C[C@@H](c1ccc(F)cc1F)N(C)CC#N.
What is the InChIKey of 2-[[(1S)-1-(2,4-difluorophenyl)ethyl]-methylamino]acetonitrile?
The InChIKey is GZFSUGSVYIZLSA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12F2N2/c1-8(15(2)6-5-14)10-4-3-9(12)7-11(10)13/h3-4,7-8H,6H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2,4-difluorophenyl)ethyl]-methylamino]acetonitrile?
2-[[(1S)-1-(2,4-difluorophenyl)ethyl]-methylamino]acetonitrile has a molecular weight of 210.23 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2,4-difluorophenyl)ethyl]-methylamino]acetonitrile is sourced from PubChem (CID 129488563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).