7-fluoro-N,6,8-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine

C13H18FNO — CID 65297170

IUPAC7-fluoro-N,6,8-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
SMILESCNC1COCCc2cc(C)c(F)c(C)c21
InChIInChI=1S/C13H18FNO/c1-8-6-10-4-5-16-7-11(15-3)12(10)9(2)13(8)14/h6,11,15H,4-5,7H2,1-3H3
InChIKeyALUHHTSTIIAGAN-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.28
Rot. Bonds1

About 7-fluoro-N,6,8-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine

7-fluoro-N,6,8-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (PubChem CID 65297170) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 7-fluoro-N,6,8-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine.

Molecular Properties

Compound Name7-fluoro-N,6,8-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
PubChem CID65297170
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name7-fluoro-N,6,8-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
SMILESCNC1COCCc2cc(C)c(F)c(C)c21
InChIInChI=1S/C13H18FNO/c1-8-6-10-4-5-16-7-11(15-3)12(10)9(2)13(8)14/h6,11,15H,4-5,7H2,1-3H3
InChIKeyALUHHTSTIIAGAN-UHFFFAOYSA-N
XLogP2.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N,6,8-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The IUPAC name of 7-fluoro-N,6,8-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (CID 65297170) is 7-fluoro-N,6,8-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine.
What is the SMILES notation for 7-fluoro-N,6,8-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The canonical SMILES for 7-fluoro-N,6,8-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine is CNC1COCCc2cc(C)c(F)c(C)c21.
What is the InChIKey of 7-fluoro-N,6,8-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The InChIKey is ALUHHTSTIIAGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-8-6-10-4-5-16-7-11(15-3)12(10)9(2)13(8)14/h6,11,15H,4-5,7H2,1-3H3.
What are the key properties of 7-fluoro-N,6,8-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
7-fluoro-N,6,8-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine has a molecular weight of 223.29 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N,6,8-trimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine is sourced from PubChem (CID 65297170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).