2-(4-fluoroanilino)-2-methylheptanenitrile

C14H19FN2 — CID 80557640

IUPAC2-(4-fluoroanilino)-2-methylheptanenitrile
SMILESCCCCCC(C)(C#N)Nc1ccc(F)cc1
InChIInChI=1S/C14H19FN2/c1-3-4-5-10-14(2,11-16)17-13-8-6-12(15)7-9-13/h6-9,17H,3-5,10H2,1-2H3
InChIKeyUSIXMMPABPOGOT-UHFFFAOYSA-N
MW234.32 g/mol
LogP4.10
Rot. Bonds6

About 2-(4-fluoroanilino)-2-methylheptanenitrile

2-(4-fluoroanilino)-2-methylheptanenitrile (PubChem CID 80557640) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-2-methylheptanenitrile.

Molecular Properties

Compound Name2-(4-fluoroanilino)-2-methylheptanenitrile
PubChem CID80557640
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name2-(4-fluoroanilino)-2-methylheptanenitrile
SMILESCCCCCC(C)(C#N)Nc1ccc(F)cc1
InChIInChI=1S/C14H19FN2/c1-3-4-5-10-14(2,11-16)17-13-8-6-12(15)7-9-13/h6-9,17H,3-5,10H2,1-2H3
InChIKeyUSIXMMPABPOGOT-UHFFFAOYSA-N
XLogP4.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 54.10
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

2-(4-bromoanilino)-2-methylheptanenitrile
CID 80557269
2-N-(4-fluorophenyl)-2-methylheptane-1,2-diamine
CID 80557635
2-(3-fluoroanilino)-2-methylpentanenitrile
CID 60990230
2-(4-methoxyanilino)-2-methylpentanenitrile
CID 60988166
2-(2-bromoanilino)-2-methyloctanenitrile
CID 63466711
4-fluoro-N-heptylaniline
CID 43129312
2-(4-fluoroanilino)hexanenitrile
CID 61352148
methyl 2-ethyl-2-(4-fluoroanilino)hexanoate
CID 63953657
(2R)-2-methyl-2-(4-nitroanilino)butanenitrile
CID 125486832
2-(4-fluoroanilino)-2-propylpentan-1-ol
CID 61048961
2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile
CID 60987654
2-(4-fluoroanilino)-2-methylbutan-1-ol
CID 61050548

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-2-methylheptanenitrile?
The IUPAC name of 2-(4-fluoroanilino)-2-methylheptanenitrile (CID 80557640) is 2-(4-fluoroanilino)-2-methylheptanenitrile.
What is the SMILES notation for 2-(4-fluoroanilino)-2-methylheptanenitrile?
The canonical SMILES for 2-(4-fluoroanilino)-2-methylheptanenitrile is CCCCCC(C)(C#N)Nc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluoroanilino)-2-methylheptanenitrile?
The InChIKey is USIXMMPABPOGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-3-4-5-10-14(2,11-16)17-13-8-6-12(15)7-9-13/h6-9,17H,3-5,10H2,1-2H3.
What are the key properties of 2-(4-fluoroanilino)-2-methylheptanenitrile?
2-(4-fluoroanilino)-2-methylheptanenitrile has a molecular weight of 234.32 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-2-methylheptanenitrile is sourced from PubChem (CID 80557640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).