3-(2-fluoropropan-2-yl)-3-methylazepine

C10H14FN — CID 138721121

IUPAC3-(2-fluoropropan-2-yl)-3-methylazepine
SMILESCC(C)(F)C1(C)C=CC=CN=C1
InChIInChI=1S/C10H14FN/c1-9(2,11)10(3)6-4-5-7-12-8-10/h4-8H,1-3H3
InChIKeyOLPHRTYNTJNTIB-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.90
Rot. Bonds1

About 3-(2-fluoropropan-2-yl)-3-methylazepine

3-(2-fluoropropan-2-yl)-3-methylazepine (PubChem CID 138721121) has the molecular formula C10H14FN and a molecular weight of 167.23 g/mol. Its IUPAC name is 3-(2-fluoropropan-2-yl)-3-methylazepine.

Molecular Properties

Compound Name3-(2-fluoropropan-2-yl)-3-methylazepine
PubChem CID138721121
Molecular FormulaC10H14FN
Molecular Weight167.23 g/mol
Exact Mass167.11
IUPAC Name3-(2-fluoropropan-2-yl)-3-methylazepine
SMILESCC(C)(F)C1(C)C=CC=CN=C1
InChIInChI=1S/C10H14FN/c1-9(2,11)10(3)6-4-5-7-12-8-10/h4-8H,1-3H3
InChIKeyOLPHRTYNTJNTIB-UHFFFAOYSA-N
XLogP2.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoropropan-2-yl)-3-methylazepine?
The IUPAC name of 3-(2-fluoropropan-2-yl)-3-methylazepine (CID 138721121) is 3-(2-fluoropropan-2-yl)-3-methylazepine.
What is the SMILES notation for 3-(2-fluoropropan-2-yl)-3-methylazepine?
The canonical SMILES for 3-(2-fluoropropan-2-yl)-3-methylazepine is CC(C)(F)C1(C)C=CC=CN=C1.
What is the InChIKey of 3-(2-fluoropropan-2-yl)-3-methylazepine?
The InChIKey is OLPHRTYNTJNTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN/c1-9(2,11)10(3)6-4-5-7-12-8-10/h4-8H,1-3H3.
What are the key properties of 3-(2-fluoropropan-2-yl)-3-methylazepine?
3-(2-fluoropropan-2-yl)-3-methylazepine has a molecular weight of 167.23 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoropropan-2-yl)-3-methylazepine is sourced from PubChem (CID 138721121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).