1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine

C12H16FNO — CID 165409737

IUPAC1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine
SMILESCNC[C@@H]1OCCCc2cc(F)ccc21
InChIInChI=1S/C12H16FNO/c1-14-8-12-11-5-4-10(13)7-9(11)3-2-6-15-12/h4-5,7,12,14H,2-3,6,8H2,1H3/t12-/m0/s1
InChIKeyHBHWMDNIPBKIHI-LBPRGKRZSA-N
MW209.26 g/mol
LogP2.05
Rot. Bonds2

About 1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine

1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine (PubChem CID 165409737) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine
PubChem CID165409737
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine
SMILESCNC[C@@H]1OCCCc2cc(F)ccc21
InChIInChI=1S/C12H16FNO/c1-14-8-12-11-5-4-10(13)7-9(11)3-2-6-15-12/h4-5,7,12,14H,2-3,6,8H2,1H3/t12-/m0/s1
InChIKeyHBHWMDNIPBKIHI-LBPRGKRZSA-N
XLogP2.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine?
The IUPAC name of 1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine (CID 165409737) is 1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine is CNC[C@@H]1OCCCc2cc(F)ccc21.
What is the InChIKey of 1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine?
The InChIKey is HBHWMDNIPBKIHI-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16FNO/c1-14-8-12-11-5-4-10(13)7-9(11)3-2-6-15-12/h4-5,7,12,14H,2-3,6,8H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine?
1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine has a molecular weight of 209.26 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-7-fluoro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine is sourced from PubChem (CID 165409737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).