6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine

C9H14FN — CID 123302321

IUPAC6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine
SMILESCC(C)C1CCC=NC=C1F
InChIInChI=1S/C9H14FN/c1-7(2)8-4-3-5-11-6-9(8)10/h5-8H,3-4H2,1-2H3
InChIKeyGHWXUGAHVCOCCC-UHFFFAOYSA-N
MW155.22 g/mol
LogP2.93
Rot. Bonds1

About 6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine

6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine (PubChem CID 123302321) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is 6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine
PubChem CID123302321
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine
SMILESCC(C)C1CCC=NC=C1F
InChIInChI=1S/C9H14FN/c1-7(2)8-4-3-5-11-6-9(8)10/h5-8H,3-4H2,1-2H3
InChIKeyGHWXUGAHVCOCCC-UHFFFAOYSA-N
XLogP2.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine
CID 91611702
5-but-3-enyl-7-fluoro-4,5-dihydro-3H-azepine
CID 134400234
3-Fluoro-5-propan-2-yl-3,4-dihydropyridine
CID 166850650
5-Propan-2-yl-3-(trifluoromethyl)-3,4-dihydropyridine
CID 166850801
5-Ethyl-4-fluoro-3-methyl-3,4-dihydropyridine
CID 167009176
5-Methyl-4-propan-2-yl-3,4-dihydropyridine
CID 57276957
4-butan-2-yl-3H-pyrrole
CID 58890529
3,4-Diethyl-3,4-dihydropyridine
CID 68086218
4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine
CID 89360358
5-Ethyl-4-methyl-3,4-dihydropyridine
CID 90809154
5,6-dimethyl-4,5-dihydro-3H-azepine
CID 123931522
3,4,5-Trimethyl-3,4-dihydropyridine
CID 123968427

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine?
The IUPAC name of 6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine (CID 123302321) is 6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine.
What is the SMILES notation for 6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine?
The canonical SMILES for 6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine is CC(C)C1CCC=NC=C1F.
What is the InChIKey of 6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine?
The InChIKey is GHWXUGAHVCOCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN/c1-7(2)8-4-3-5-11-6-9(8)10/h5-8H,3-4H2,1-2H3.
What are the key properties of 6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine?
6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine has a molecular weight of 155.22 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 123302321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).