6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile

C15H21FN2 — CID 106709977

IUPAC6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile
SMILESCN(CCCCC(C)(C)C#N)c1cccc(F)c1
InChIInChI=1S/C15H21FN2/c1-15(2,12-17)9-4-5-10-18(3)14-8-6-7-13(16)11-14/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeyGROVVGMESRTNNA-UHFFFAOYSA-N
MW248.34 g/mol
LogP3.98
Rot. Bonds6

About 6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile

6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile (PubChem CID 106709977) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile
PubChem CID106709977
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile
SMILESCN(CCCCC(C)(C)C#N)c1cccc(F)c1
InChIInChI=1S/C15H21FN2/c1-15(2,12-17)9-4-5-10-18(3)14-8-6-7-13(16)11-14/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeyGROVVGMESRTNNA-UHFFFAOYSA-N
XLogP3.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(3-fluoro-N-methylanilino)-2-methylhexan-1-ol
CID 64791344
5-(3-fluoroanilino)-2,2-dimethylpentanenitrile
CID 65256904
4-(3-methoxy-N-methylanilino)-2,2-dimethylbutanenitrile
CID 65251156
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
N-ethyl-N'-(3-fluorophenyl)-N'-methylbutane-1,4-diamine
CID 62437244
5-(3-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063622
5-(4-amino-N-methylanilino)-2,2-dimethylpentanenitrile
CID 65255711
6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile
CID 106709872
6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709481
5-(3-fluoro-N-methylanilino)pentanehydrazide
CID 63583475
3-(3-fluoro-N-methylanilino)propanal
CID 63041284
3-[(5-hydroxy-5-methylhexyl)-methylamino]phenol
CID 57177838

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile (CID 106709977) is 6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile is CN(CCCCC(C)(C)C#N)c1cccc(F)c1.
What is the InChIKey of 6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile?
The InChIKey is GROVVGMESRTNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-15(2,12-17)9-4-5-10-18(3)14-8-6-7-13(16)11-14/h6-8,11H,4-5,9-10H2,1-3H3.
What are the key properties of 6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile?
6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile has a molecular weight of 248.34 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).