(2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile

C11H11FN2 — CID 167024945

IUPAC(2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile
SMILESCC1Cc2cc(C#N)ccc2N[C@H]1F
InChIInChI=1S/C11H11FN2/c1-7-4-9-5-8(6-13)2-3-10(9)14-11(7)12/h2-3,5,7,11,14H,4H2,1H3/t7?,11-/m1/s1
InChIKeyFURGDTCBVBBSBI-PLNQYNMKSA-N
MW190.22 g/mol
LogP2.46
Rot. Bonds

About (2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile

(2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile (PubChem CID 167024945) has the molecular formula C11H11FN2 and a molecular weight of 190.22 g/mol. Its IUPAC name is (2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile.

Molecular Properties

Compound Name(2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile
PubChem CID167024945
Molecular FormulaC11H11FN2
Molecular Weight190.22 g/mol
Exact Mass190.09
IUPAC Name(2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile
SMILESCC1Cc2cc(C#N)ccc2N[C@H]1F
InChIInChI=1S/C11H11FN2/c1-7-4-9-5-8(6-13)2-3-10(9)14-11(7)12/h2-3,5,7,11,14H,4H2,1H3/t7?,11-/m1/s1
InChIKeyFURGDTCBVBBSBI-PLNQYNMKSA-N
XLogP2.46
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile?
The IUPAC name of (2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile (CID 167024945) is (2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile.
What is the SMILES notation for (2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile?
The canonical SMILES for (2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile is CC1Cc2cc(C#N)ccc2N[C@H]1F.
What is the InChIKey of (2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile?
The InChIKey is FURGDTCBVBBSBI-PLNQYNMKSA-N. The full InChI is InChI=1S/C11H11FN2/c1-7-4-9-5-8(6-13)2-3-10(9)14-11(7)12/h2-3,5,7,11,14H,4H2,1H3/t7?,11-/m1/s1.
What are the key properties of (2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile?
(2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile has a molecular weight of 190.22 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile is sourced from PubChem (CID 167024945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).