(2S)-3-(2-fluoro-4-pyridinyl)-N,N,2-trimethylpropan-1-amine

C11H17FN2 — CID 139211023

IUPAC(2S)-3-(2-fluoro-4-pyridinyl)-N,N,2-trimethylpropan-1-amine
SMILESC[C@@H](Cc1ccnc(F)c1)CN(C)C
InChIInChI=1S/C11H17FN2/c1-9(8-14(2)3)6-10-4-5-13-11(12)7-10/h4-5,7,9H,6,8H2,1-3H3/t9-/m0/s1
InChIKeyDSAAVAGLGIDBLY-VIFPVBQESA-N
MW196.27 g/mol
LogP1.96
Rot. Bonds4

About (2S)-3-(2-fluoro-4-pyridinyl)-N,N,2-trimethylpropan-1-amine

(2S)-3-(2-fluoro-4-pyridinyl)-N,N,2-trimethylpropan-1-amine (PubChem CID 139211023) has the molecular formula C11H17FN2 and a molecular weight of 196.27 g/mol. Its IUPAC name is (2S)-3-(2-fluoro-4-pyridinyl)-N,N,2-trimethylpropan-1-amine.

Molecular Properties

Compound Name(2S)-3-(2-fluoro-4-pyridinyl)-N,N,2-trimethylpropan-1-amine
PubChem CID139211023
Molecular FormulaC11H17FN2
Molecular Weight196.27 g/mol
Exact Mass196.14
IUPAC Name(2S)-3-(2-fluoro-4-pyridinyl)-N,N,2-trimethylpropan-1-amine
SMILESC[C@@H](Cc1ccnc(F)c1)CN(C)C
InChIInChI=1S/C11H17FN2/c1-9(8-14(2)3)6-10-4-5-13-11(12)7-10/h4-5,7,9H,6,8H2,1-3H3/t9-/m0/s1
InChIKeyDSAAVAGLGIDBLY-VIFPVBQESA-N
XLogP1.96
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-fluoro-4-pyridinyl)-N,N,2-trimethylpropan-1-amine?
The IUPAC name of (2S)-3-(2-fluoro-4-pyridinyl)-N,N,2-trimethylpropan-1-amine (CID 139211023) is (2S)-3-(2-fluoro-4-pyridinyl)-N,N,2-trimethylpropan-1-amine.
What is the SMILES notation for (2S)-3-(2-fluoro-4-pyridinyl)-N,N,2-trimethylpropan-1-amine?
The canonical SMILES for (2S)-3-(2-fluoro-4-pyridinyl)-N,N,2-trimethylpropan-1-amine is C[C@@H](Cc1ccnc(F)c1)CN(C)C.
What is the InChIKey of (2S)-3-(2-fluoro-4-pyridinyl)-N,N,2-trimethylpropan-1-amine?
The InChIKey is DSAAVAGLGIDBLY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17FN2/c1-9(8-14(2)3)6-10-4-5-13-11(12)7-10/h4-5,7,9H,6,8H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-3-(2-fluoro-4-pyridinyl)-N,N,2-trimethylpropan-1-amine?
(2S)-3-(2-fluoro-4-pyridinyl)-N,N,2-trimethylpropan-1-amine has a molecular weight of 196.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-fluoro-4-pyridinyl)-N,N,2-trimethylpropan-1-amine is sourced from PubChem (CID 139211023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).