6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile

C10H13F3N2 — CID 116535500

IUPAC6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile
SMILESC#CCNC(C)(C#N)CCCC(F)(F)F
InChIInChI=1S/C10H13F3N2/c1-3-7-15-9(2,8-14)5-4-6-10(11,12)13/h1,15H,4-7H2,2H3
InChIKeyXCZYKDRSBRCLNO-UHFFFAOYSA-N
MW218.22 g/mol
LogP2.22
Rot. Bonds5

About 6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile

6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile (PubChem CID 116535500) has the molecular formula C10H13F3N2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile.

Molecular Properties

Compound Name6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile
PubChem CID116535500
Molecular FormulaC10H13F3N2
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Name6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile
SMILESC#CCNC(C)(C#N)CCCC(F)(F)F
InChIInChI=1S/C10H13F3N2/c1-3-7-15-9(2,8-14)5-4-6-10(11,12)13/h1,15H,4-7H2,2H3
InChIKeyXCZYKDRSBRCLNO-UHFFFAOYSA-N
XLogP2.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-6,6,6-trifluoro-2-methylhexanenitrile
CID 116535435
6,6,6-trifluoro-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 116535437
4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile
CID 55063011
6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanenitrile
CID 116535457
2-bromo-6,6,6-trifluoro-2-methylhexanenitrile
CID 116536085
2-chloro-6,6,6-trifluoro-2-methylhexanenitrile
CID 116536084
7,7,7-trifluoro-3-hydroxy-2,2,3-trimethylheptanenitrile
CID 116536353
2-(ethylamino)-2-methyl-3-(3,3,3-trifluoropropoxy)propanenitrile
CID 82958525
2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile
CID 116536357
2-[2-(2-cyano-5-hydroxypentan-2-yl)hydrazinyl]-5-hydroxy-2-methylpentanenitrile
CID 14298742
16,16,16-trifluorohexadec-1-yne
CID 102581586
2-(3-hydroxypropylamino)-2-methylnonanenitrile
CID 62588050

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile?
The IUPAC name of 6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile (CID 116535500) is 6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile.
What is the SMILES notation for 6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile?
The canonical SMILES for 6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile is C#CCNC(C)(C#N)CCCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile?
The InChIKey is XCZYKDRSBRCLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2/c1-3-7-15-9(2,8-14)5-4-6-10(11,12)13/h1,15H,4-7H2,2H3.
What are the key properties of 6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile?
6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile has a molecular weight of 218.22 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-methyl-2-(prop-2-ynylamino)hexanenitrile is sourced from PubChem (CID 116535500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).