6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile

C16H23FN2 — CID 106709481

IUPAC6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
SMILESC[C@H](NCCCCC(C)(C)C#N)c1cccc(F)c1
InChIInChI=1S/C16H23FN2/c1-13(14-7-6-8-15(17)11-14)19-10-5-4-9-16(2,3)12-18/h6-8,11,13,19H,4-5,9-10H2,1-3H3/t13-/m0/s1
InChIKeyBPNJLOZFDZPTMX-ZDUSSCGKSA-N
MW262.37 g/mol
LogP4.20
Rot. Bonds7

About 6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile

6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile (PubChem CID 106709481) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is 6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
PubChem CID106709481
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
SMILESC[C@H](NCCCCC(C)(C)C#N)c1cccc(F)c1
InChIInChI=1S/C16H23FN2/c1-13(14-7-6-8-15(17)11-14)19-10-5-4-9-16(2,3)12-18/h6-8,11,13,19H,4-5,9-10H2,1-3H3/t13-/m0/s1
InChIKeyBPNJLOZFDZPTMX-ZDUSSCGKSA-N
XLogP4.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 54.20
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

5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile
CID 65253932
4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile
CID 65248124
6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709482
2,2-dimethyl-6-[[(1R)-1-pyridin-3-ylethyl]amino]hexanenitrile
CID 106709505
2,2-dimethyl-6-(1-pyridin-4-ylethylamino)hexanenitrile
CID 106709081
N-[1-(3-fluorophenyl)ethyl]octan-1-amine
CID 43085696
N-[1-(3-fluorophenyl)ethyl]hex-5-yn-1-amine
CID 115693973
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155543
5-(3-fluoroanilino)-2,2-dimethylpentanenitrile
CID 65256904
2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile
CID 65252952
2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile
CID 65254256
2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
CID 81410476

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile (CID 106709481) is 6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile is C[C@H](NCCCCC(C)(C)C#N)c1cccc(F)c1.
What is the InChIKey of 6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile?
The InChIKey is BPNJLOZFDZPTMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23FN2/c1-13(14-7-6-8-15(17)11-14)19-10-5-4-9-16(2,3)12-18/h6-8,11,13,19H,4-5,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of 6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile?
6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile has a molecular weight of 262.37 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).