4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile

C11H19F3N2 — CID 115664335

IUPAC4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile
SMILESCC(C)(CCC#N)CNCCCC(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-10(2,5-3-7-15)9-16-8-4-6-11(12,13)14/h16H,3-6,8-9H2,1-2H3
InChIKeyOHOMZFSDULWVNX-UHFFFAOYSA-N
MW236.28 g/mol
LogP3.25
Rot. Bonds7

About 4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile

4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile (PubChem CID 115664335) has the molecular formula C11H19F3N2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile
PubChem CID115664335
Molecular FormulaC11H19F3N2
Molecular Weight236.28 g/mol
Exact Mass236.15
IUPAC Name4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile
SMILESCC(C)(CCC#N)CNCCCC(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-10(2,5-3-7-15)9-16-8-4-6-11(12,13)14/h16H,3-6,8-9H2,1-2H3
InChIKeyOHOMZFSDULWVNX-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
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

4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile
CID 115654451
5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile
CID 115653005
4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile
CID 116642917
4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile
CID 115651688
5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile
CID 115653244
5-[2-[ethyl(propyl)amino]ethylamino]-4,4-dimethylpentanenitrile
CID 113247973
5-(2,2-dimethylbutylamino)pentanenitrile
CID 103699023
5-(3,3,3-trifluoropropylamino)pentanenitrile
CID 63226133
5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-dimethylpentanenitrile
CID 115651171
3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide
CID 115653050
5-(cyclopropylmethylamino)-4,4-dimethylpentanenitrile
CID 115652002
N-(4,4,4-trifluorobutyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 115520284

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile (CID 115664335) is 4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile is CC(C)(CCC#N)CNCCCC(F)(F)F.
What is the InChIKey of 4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile?
The InChIKey is OHOMZFSDULWVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2/c1-10(2,5-3-7-15)9-16-8-4-6-11(12,13)14/h16H,3-6,8-9H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile?
4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile has a molecular weight of 236.28 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile is sourced from PubChem (CID 115664335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).