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

C10H18FN — CID 178173163

IUPAC5-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine
SMILESCC(C)N1CCCC(F)=CC1C
InChIInChI=1S/C10H18FN/c1-8(2)12-6-4-5-10(11)7-9(12)3/h7-9H,4-6H2,1-3H3
InChIKeyWPBKZHNYJSKQTL-UHFFFAOYSA-N
MW171.26 g/mol
LogP2.73
Rot. Bonds1

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

5-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine (PubChem CID 178173163) has the molecular formula C10H18FN and a molecular weight of 171.26 g/mol. Its IUPAC name is 5-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name5-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine
PubChem CID178173163
Molecular FormulaC10H18FN
Molecular Weight171.26 g/mol
Exact Mass171.14
IUPAC Name5-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine
SMILESCC(C)N1CCCC(F)=CC1C
InChIInChI=1S/C10H18FN/c1-8(2)12-6-4-5-10(11)7-9(12)3/h7-9H,4-6H2,1-3H3
InChIKeyWPBKZHNYJSKQTL-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 5-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 5-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine (CID 178173163) is 5-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 5-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 5-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine is CC(C)N1CCCC(F)=CC1C.
What is the InChIKey of 5-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
The InChIKey is WPBKZHNYJSKQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FN/c1-8(2)12-6-4-5-10(11)7-9(12)3/h7-9H,4-6H2,1-3H3.
What are the key properties of 5-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine?
5-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 5-fluoro-7-methyl-1-propan-2-yl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 178173163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).