3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile

C15H20F2N2 — CID 115234381

IUPAC3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCC(C)(C)c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2/c1-14(2,8-18)9-19-10-15(3,4)11-5-6-12(16)13(17)7-11/h5-7,19H,9-10H2,1-4H3
InChIKeyROYICGBDMLDRFR-UHFFFAOYSA-N
MW266.33 g/mol
LogP3.38
Rot. Bonds5

About 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile

3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile (PubChem CID 115234381) has the molecular formula C15H20F2N2 and a molecular weight of 266.33 g/mol. Its IUPAC name is 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
PubChem CID115234381
Molecular FormulaC15H20F2N2
Molecular Weight266.33 g/mol
Exact Mass266.16
IUPAC Name3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCC(C)(C)c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2/c1-14(2,8-18)9-19-10-15(3,4)11-5-6-12(16)13(17)7-11/h5-7,19H,9-10H2,1-4H3
InChIKeyROYICGBDMLDRFR-UHFFFAOYSA-N
XLogP3.38
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(bromomethyl)-2-(3,4-difluorophenyl)-2-methylpropan-1-amine
CID 115262544
2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde
CID 115223528
3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
CID 115234368
1-N-[2-(3,4-difluorophenyl)-2-methylpropyl]propane-1,2-diamine
CID 115197053
2-(3,4-difluorophenyl)-2-methylpropanenitrile
CID 55264652
3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol
CID 115122499
N'-[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196149
N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176125
2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol
CID 115224465
1-cyano-N-[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]formamide
CID 115172758
N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-hydroxypropanamide
CID 115141139
3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
CID 115234386

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile (CID 115234381) is 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile is CC(C)(C#N)CNCC(C)(C)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile?
The InChIKey is ROYICGBDMLDRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2/c1-14(2,8-18)9-19-10-15(3,4)11-5-6-12(16)13(17)7-11/h5-7,19H,9-10H2,1-4H3.
What are the key properties of 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile?
3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile has a molecular weight of 266.33 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 115234381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).