5-fluoro-1-propan-2-yl-2,3,4,7-tetrahydroazepine

C9H16FN — CID 178173130

IUPAC5-fluoro-1-propan-2-yl-2,3,4,7-tetrahydroazepine
SMILESCC(C)N1CC=C(F)CCC1
InChIInChI=1S/C9H16FN/c1-8(2)11-6-3-4-9(10)5-7-11/h5,8H,3-4,6-7H2,1-2H3
InChIKeyHYYYLUHRUUWCLK-UHFFFAOYSA-N
MW157.23 g/mol
LogP2.34
Rot. Bonds1

About 5-fluoro-1-propan-2-yl-2,3,4,7-tetrahydroazepine

5-fluoro-1-propan-2-yl-2,3,4,7-tetrahydroazepine (PubChem CID 178173130) has the molecular formula C9H16FN and a molecular weight of 157.23 g/mol. Its IUPAC name is 5-fluoro-1-propan-2-yl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name5-fluoro-1-propan-2-yl-2,3,4,7-tetrahydroazepine
PubChem CID178173130
Molecular FormulaC9H16FN
Molecular Weight157.23 g/mol
Exact Mass157.13
IUPAC Name5-fluoro-1-propan-2-yl-2,3,4,7-tetrahydroazepine
SMILESCC(C)N1CC=C(F)CCC1
InChIInChI=1S/C9H16FN/c1-8(2)11-6-3-4-9(10)5-7-11/h5,8H,3-4,6-7H2,1-2H3
InChIKeyHYYYLUHRUUWCLK-UHFFFAOYSA-N
XLogP2.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 5-fluoro-1-propan-2-yl-2,3,4,7-tetrahydroazepine (CID 178173130) is 5-fluoro-1-propan-2-yl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 5-fluoro-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 5-fluoro-1-propan-2-yl-2,3,4,7-tetrahydroazepine is CC(C)N1CC=C(F)CCC1.
What is the InChIKey of 5-fluoro-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
The InChIKey is HYYYLUHRUUWCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN/c1-8(2)11-6-3-4-9(10)5-7-11/h5,8H,3-4,6-7H2,1-2H3.
What are the key properties of 5-fluoro-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
5-fluoro-1-propan-2-yl-2,3,4,7-tetrahydroazepine has a molecular weight of 157.23 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-propan-2-yl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 178173130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).