3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile

C13H15F3N2 — CID 103366917

IUPAC3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile
SMILESCC(C)c1ccccc1NCC(C#N)C(F)(F)F
InChIInChI=1S/C13H15F3N2/c1-9(2)11-5-3-4-6-12(11)18-8-10(7-17)13(14,15)16/h3-6,9-10,18H,8H2,1-2H3
InChIKeyXMXAQWMOLLZFMV-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.92
Rot. Bonds4

About 3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile

3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile (PubChem CID 103366917) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile
PubChem CID103366917
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile
SMILESCC(C)c1ccccc1NCC(C#N)C(F)(F)F
InChIInChI=1S/C13H15F3N2/c1-9(2)11-5-3-4-6-12(11)18-8-10(7-17)13(14,15)16/h3-6,9-10,18H,8H2,1-2H3
InChIKeyXMXAQWMOLLZFMV-UHFFFAOYSA-N
XLogP3.92
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile
CID 103366890
3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile
CID 114257344
N-(2,3-dimethylbutyl)-2-propan-2-ylaniline
CID 150228795
3,3,3-trifluoro-2-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]propanenitrile
CID 103366909
N,N'-bis(2-propan-2-ylphenyl)ethane-1,2-diamine;hydrochloride
CID 158304754
2-[(2,5-dichloroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103366885
2-[(2,4-dichloroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103366905
2-methyl-1-(2-propan-2-ylanilino)propan-2-ol
CID 39241882
2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103366960
3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile
CID 103366982
N-(2-phenoxypropyl)-2-propan-2-ylaniline
CID 54800400
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide
CID 68555479

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile (CID 103366917) is 3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile is CC(C)c1ccccc1NCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile?
The InChIKey is XMXAQWMOLLZFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-9(2)11-5-3-4-6-12(11)18-8-10(7-17)13(14,15)16/h3-6,9-10,18H,8H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile has a molecular weight of 256.27 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile is sourced from PubChem (CID 103366917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).