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

C10H18FN — CID 178173149

IUPAC6-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine
SMILESCC(C)N1CCCC=C(F)C1C
InChIInChI=1S/C10H18FN/c1-8(2)12-7-5-4-6-10(11)9(12)3/h6,8-9H,4-5,7H2,1-3H3
InChIKeyMYKGQBQIXNOVLJ-UHFFFAOYSA-N
MW171.26 g/mol
LogP2.73
Rot. Bonds1

About 6-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine

6-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine (PubChem CID 178173149) has the molecular formula C10H18FN and a molecular weight of 171.26 g/mol. Its IUPAC name is 6-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name6-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine
PubChem CID178173149
Molecular FormulaC10H18FN
Molecular Weight171.26 g/mol
Exact Mass171.14
IUPAC Name6-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine
SMILESCC(C)N1CCCC=C(F)C1C
InChIInChI=1S/C10H18FN/c1-8(2)12-7-5-4-6-10(11)9(12)3/h6,8-9H,4-5,7H2,1-3H3
InChIKeyMYKGQBQIXNOVLJ-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 6-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine (CID 178173149) is 6-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 6-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 6-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine is CC(C)N1CCCC=C(F)C1C.
What is the InChIKey of 6-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
The InChIKey is MYKGQBQIXNOVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FN/c1-8(2)12-7-5-4-6-10(11)9(12)3/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 6-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
6-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine has a molecular weight of 171.26 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 178173149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).