(2S)-6-fluoro-5-propan-2-yl-2-propyl-3,4-dihydro-2H-azepine

C12H20FN — CID 174261593

IUPAC(2S)-6-fluoro-5-propan-2-yl-2-propyl-3,4-dihydro-2H-azepine
SMILESCCC[C@H]1CCC(C(C)C)=C(F)C=N1
InChIInChI=1S/C12H20FN/c1-4-5-10-6-7-11(9(2)3)12(13)8-14-10/h8-10H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyIXWJFAHTOUHJDH-JTQLQIEISA-N
MW197.30 g/mol
LogP3.90
Rot. Bonds3

About (2S)-6-fluoro-5-propan-2-yl-2-propyl-3,4-dihydro-2H-azepine

(2S)-6-fluoro-5-propan-2-yl-2-propyl-3,4-dihydro-2H-azepine (PubChem CID 174261593) has the molecular formula C12H20FN and a molecular weight of 197.30 g/mol. Its IUPAC name is (2S)-6-fluoro-5-propan-2-yl-2-propyl-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name(2S)-6-fluoro-5-propan-2-yl-2-propyl-3,4-dihydro-2H-azepine
PubChem CID174261593
Molecular FormulaC12H20FN
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC Name(2S)-6-fluoro-5-propan-2-yl-2-propyl-3,4-dihydro-2H-azepine
SMILESCCC[C@H]1CCC(C(C)C)=C(F)C=N1
InChIInChI=1S/C12H20FN/c1-4-5-10-6-7-11(9(2)3)12(13)8-14-10/h8-10H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyIXWJFAHTOUHJDH-JTQLQIEISA-N
XLogP3.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-fluoro-5-propan-2-yl-2-propyl-3,4-dihydro-2H-azepine?
The IUPAC name of (2S)-6-fluoro-5-propan-2-yl-2-propyl-3,4-dihydro-2H-azepine (CID 174261593) is (2S)-6-fluoro-5-propan-2-yl-2-propyl-3,4-dihydro-2H-azepine.
What is the SMILES notation for (2S)-6-fluoro-5-propan-2-yl-2-propyl-3,4-dihydro-2H-azepine?
The canonical SMILES for (2S)-6-fluoro-5-propan-2-yl-2-propyl-3,4-dihydro-2H-azepine is CCC[C@H]1CCC(C(C)C)=C(F)C=N1.
What is the InChIKey of (2S)-6-fluoro-5-propan-2-yl-2-propyl-3,4-dihydro-2H-azepine?
The InChIKey is IXWJFAHTOUHJDH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20FN/c1-4-5-10-6-7-11(9(2)3)12(13)8-14-10/h8-10H,4-7H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-6-fluoro-5-propan-2-yl-2-propyl-3,4-dihydro-2H-azepine?
(2S)-6-fluoro-5-propan-2-yl-2-propyl-3,4-dihydro-2H-azepine has a molecular weight of 197.30 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-fluoro-5-propan-2-yl-2-propyl-3,4-dihydro-2H-azepine is sourced from PubChem (CID 174261593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).