(5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C11H14FNO — CID 79014270

IUPAC(5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc(F)c2c1[C@@H](N)CCCO2
InChIInChI=1S/C11H14FNO/c1-7-4-5-8(12)11-10(7)9(13)3-2-6-14-11/h4-5,9H,2-3,6,13H2,1H3/t9-/m0/s1
InChIKeySJPHCSFDXSSZQE-VIFPVBQESA-N
MW195.24 g/mol
LogP2.31
Rot. Bonds

About (5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

(5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 79014270) has the molecular formula C11H14FNO and a molecular weight of 195.24 g/mol. Its IUPAC name is (5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID79014270
Molecular FormulaC11H14FNO
Molecular Weight195.24 g/mol
Exact Mass195.11
IUPAC Name(5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc(F)c2c1[C@@H](N)CCCO2
InChIInChI=1S/C11H14FNO/c1-7-4-5-8(12)11-10(7)9(13)3-2-6-14-11/h4-5,9H,2-3,6,13H2,1H3/t9-/m0/s1
InChIKeySJPHCSFDXSSZQE-VIFPVBQESA-N
XLogP2.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 79014270) is (5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1ccc(F)c2c1[C@@H](N)CCCO2.
What is the InChIKey of (5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is SJPHCSFDXSSZQE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14FNO/c1-7-4-5-8(12)11-10(7)9(13)3-2-6-14-11/h4-5,9H,2-3,6,13H2,1H3/t9-/m0/s1.
What are the key properties of (5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 195.24 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 79014270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).