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

C10H18FN — CID 178173580

IUPAC4-fluoro-2-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine
SMILESCC(C)N1CC=CC(F)CC1C
InChIInChI=1S/C10H18FN/c1-8(2)12-6-4-5-10(11)7-9(12)3/h4-5,8-10H,6-7H2,1-3H3
InChIKeyGBEVZLHOHUHWMP-UHFFFAOYSA-N
MW171.26 g/mol
LogP2.38
Rot. Bonds1

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

4-fluoro-2-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine (PubChem CID 178173580) has the molecular formula C10H18FN and a molecular weight of 171.26 g/mol. Its IUPAC name is 4-fluoro-2-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name4-fluoro-2-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine
PubChem CID178173580
Molecular FormulaC10H18FN
Molecular Weight171.26 g/mol
Exact Mass171.14
IUPAC Name4-fluoro-2-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine
SMILESCC(C)N1CC=CC(F)CC1C
InChIInChI=1S/C10H18FN/c1-8(2)12-6-4-5-10(11)7-9(12)3/h4-5,8-10H,6-7H2,1-3H3
InChIKeyGBEVZLHOHUHWMP-UHFFFAOYSA-N
XLogP2.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 4-fluoro-2-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine (CID 178173580) is 4-fluoro-2-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 4-fluoro-2-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 4-fluoro-2-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine is CC(C)N1CC=CC(F)CC1C.
What is the InChIKey of 4-fluoro-2-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
The InChIKey is GBEVZLHOHUHWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FN/c1-8(2)12-6-4-5-10(11)7-9(12)3/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 4-fluoro-2-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
4-fluoro-2-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine has a molecular weight of 171.26 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 178173580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).