3,3,3-trifluoro-2-[(5-methylhexan-2-ylamino)methyl]propanenitrile

C11H19F3N2 — CID 103367295

IUPAC3,3,3-trifluoro-2-[(5-methylhexan-2-ylamino)methyl]propanenitrile
SMILESCC(C)CCC(C)NCC(C#N)C(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-8(2)4-5-9(3)16-7-10(6-15)11(12,13)14/h8-10,16H,4-5,7H2,1-3H3
InChIKeyWXCSYZRYPUZXKF-UHFFFAOYSA-N
MW236.28 g/mol
LogP3.10
Rot. Bonds6

About 3,3,3-trifluoro-2-[(5-methylhexan-2-ylamino)methyl]propanenitrile

3,3,3-trifluoro-2-[(5-methylhexan-2-ylamino)methyl]propanenitrile (PubChem CID 103367295) has the molecular formula C11H19F3N2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(5-methylhexan-2-ylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(5-methylhexan-2-ylamino)methyl]propanenitrile
PubChem CID103367295
Molecular FormulaC11H19F3N2
Molecular Weight236.28 g/mol
Exact Mass236.15
IUPAC Name3,3,3-trifluoro-2-[(5-methylhexan-2-ylamino)methyl]propanenitrile
SMILESCC(C)CCC(C)NCC(C#N)C(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-8(2)4-5-9(3)16-7-10(6-15)11(12,13)14/h8-10,16H,4-5,7H2,1-3H3
InChIKeyWXCSYZRYPUZXKF-UHFFFAOYSA-N
XLogP3.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(5-methylhexan-2-ylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(5-methylhexan-2-ylamino)methyl]propanenitrile (CID 103367295) is 3,3,3-trifluoro-2-[(5-methylhexan-2-ylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(5-methylhexan-2-ylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(5-methylhexan-2-ylamino)methyl]propanenitrile is CC(C)CCC(C)NCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(5-methylhexan-2-ylamino)methyl]propanenitrile?
The InChIKey is WXCSYZRYPUZXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2/c1-8(2)4-5-9(3)16-7-10(6-15)11(12,13)14/h8-10,16H,4-5,7H2,1-3H3.
What are the key properties of 3,3,3-trifluoro-2-[(5-methylhexan-2-ylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(5-methylhexan-2-ylamino)methyl]propanenitrile has a molecular weight of 236.28 g/mol, XLogP of 3.10, 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-[(5-methylhexan-2-ylamino)methyl]propanenitrile is sourced from PubChem (CID 103367295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).