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

C11H19F3N2 — CID 103367461

IUPAC3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile
SMILESCC(C)CCCCNCC(C#N)C(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-9(2)5-3-4-6-16-8-10(7-15)11(12,13)14/h9-10,16H,3-6,8H2,1-2H3
InChIKeyZBSXXVMKPGBSEX-UHFFFAOYSA-N
MW236.28 g/mol
LogP3.10
Rot. Bonds7

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

3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile (PubChem CID 103367461) has the molecular formula C11H19F3N2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile
PubChem CID103367461
Molecular FormulaC11H19F3N2
Molecular Weight236.28 g/mol
Exact Mass236.15
IUPAC Name3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile
SMILESCC(C)CCCCNCC(C#N)C(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-9(2)5-3-4-6-16-8-10(7-15)11(12,13)14/h9-10,16H,3-6,8H2,1-2H3
InChIKeyZBSXXVMKPGBSEX-UHFFFAOYSA-N
XLogP3.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile
CID 103367626
N-[2-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]acetamide
CID 103367047
11-methyl-N-(6-methylheptyl)dodecan-1-amine
CID 175343740
10-methyl-N-(10-methylundecyl)undecan-1-amine
CID 22625170
3,3,3-trifluoro-2-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]propanenitrile
CID 103367397
2-(6-methylheptylamino)ethane-1,1-diol
CID 175199502
4-methyl-N-(2-methylpropyl)pentan-1-amine
CID 54104955
3,3-dimethyl-1-N-(7-methyloctyl)butane-1,2-diamine
CID 107815634
N-(7-methyloctyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 114004195
(2S)-3-(7-methyloctylamino)propane-1,2-diol
CID 107815051
1-amino-3-(5-methylhexylamino)propan-2-ol
CID 176836498
3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile
CID 106427991

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile (CID 103367461) is 3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile is CC(C)CCCCNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile?
The InChIKey is ZBSXXVMKPGBSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2/c1-9(2)5-3-4-6-16-8-10(7-15)11(12,13)14/h9-10,16H,3-6,8H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile has a molecular weight of 236.28 g/mol, XLogP of 3.10, 7 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-methylhexylamino)methyl]propanenitrile is sourced from PubChem (CID 103367461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).