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

C12H21F3N2 — CID 103367626

IUPAC3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile
SMILESCC(C)C(CNCC(C#N)C(F)(F)F)C(C)C
InChIInChI=1S/C12H21F3N2/c1-8(2)11(9(3)4)7-17-6-10(5-16)12(13,14)15/h8-11,17H,6-7H2,1-4H3
InChIKeySVELKSUQNADBGF-UHFFFAOYSA-N
MW250.31 g/mol
LogP3.21
Rot. Bonds6

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

3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile (PubChem CID 103367626) has the molecular formula C12H21F3N2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile
PubChem CID103367626
Molecular FormulaC12H21F3N2
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile
SMILESCC(C)C(CNCC(C#N)C(F)(F)F)C(C)C
InChIInChI=1S/C12H21F3N2/c1-8(2)11(9(3)4)7-17-6-10(5-16)12(13,14)15/h8-11,17H,6-7H2,1-4H3
InChIKeySVELKSUQNADBGF-UHFFFAOYSA-N
XLogP3.21
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile
CID 103367461
methyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate
CID 103366879
N-[2-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]acetamide
CID 103367047
3,3,3-trifluoro-2-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]propanenitrile
CID 103367397
3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile
CID 103367343
2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-3,3,3-trifluoropropanenitrile
CID 106147696
3,3,3-trifluoro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]propanenitrile
CID 103367367
2-[[1-(diethylamino)propan-2-ylamino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367206
3,3,3-trifluoro-2-(3-methylbutan-2-yloxymethyl)propanenitrile
CID 103368423
3,3,3-trifluoro-2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]propanenitrile
CID 103367094
3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile
CID 106229423
3,3,3-trifluoro-2-[[(4-methylcyclohexyl)amino]methyl]propanenitrile
CID 103366950

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile (CID 103367626) is 3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile is CC(C)C(CNCC(C#N)C(F)(F)F)C(C)C.
What is the InChIKey of 3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile?
The InChIKey is SVELKSUQNADBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2/c1-8(2)11(9(3)4)7-17-6-10(5-16)12(13,14)15/h8-11,17H,6-7H2,1-4H3.
What are the key properties of 3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile has a molecular weight of 250.31 g/mol, XLogP of 3.21, 6 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-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile is sourced from PubChem (CID 103367626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).