1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine

C13H16FNO — CID 140995450

IUPAC1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine
SMILESCN(C)CC1=Cc2ccc(F)cc2OCC1
InChIInChI=1S/C13H16FNO/c1-15(2)9-10-5-6-16-13-8-12(14)4-3-11(13)7-10/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyBCXITUXWDMMCON-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.55
Rot. Bonds2

About 1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine

1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine (PubChem CID 140995450) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine
PubChem CID140995450
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine
SMILESCN(C)CC1=Cc2ccc(F)cc2OCC1
InChIInChI=1S/C13H16FNO/c1-15(2)9-10-5-6-16-13-8-12(14)4-3-11(13)7-10/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyBCXITUXWDMMCON-UHFFFAOYSA-N
XLogP2.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine?
The IUPAC name of 1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine (CID 140995450) is 1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine is CN(C)CC1=Cc2ccc(F)cc2OCC1.
What is the InChIKey of 1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine?
The InChIKey is BCXITUXWDMMCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-15(2)9-10-5-6-16-13-8-12(14)4-3-11(13)7-10/h3-4,7-8H,5-6,9H2,1-2H3.
What are the key properties of 1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine?
1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine has a molecular weight of 221.28 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 140995450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).