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

C11H14FNO — CID 102990333

IUPAC(5R)-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc(F)c2c1OCCC[C@H]2N
InChIInChI=1S/C11H14FNO/c1-7-4-5-8(12)10-9(13)3-2-6-14-11(7)10/h4-5,9H,2-3,6,13H2,1H3/t9-/m1/s1
InChIKeyCBRRNLRKPHWFTO-SECBINFHSA-N
MW195.24 g/mol
LogP2.31
Rot. Bonds

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

(5R)-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 102990333) has the molecular formula C11H14FNO and a molecular weight of 195.24 g/mol. Its IUPAC name is (5R)-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5R)-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID102990333
Molecular FormulaC11H14FNO
Molecular Weight195.24 g/mol
Exact Mass195.11
IUPAC Name(5R)-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc(F)c2c1OCCC[C@H]2N
InChIInChI=1S/C11H14FNO/c1-7-4-5-8(12)10-9(13)3-2-6-14-11(7)10/h4-5,9H,2-3,6,13H2,1H3/t9-/m1/s1
InChIKeyCBRRNLRKPHWFTO-SECBINFHSA-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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Related Compounds

(5S)-9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79014270
(4R)-5-fluoro-8-methyl-3,4-dihydro-2H-chromen-4-amine
CID 55275271
5,8-difluoro-3,4-dihydro-2H-chromen-4-amine
CID 59704967
(4S)-8-fluoro-5-methyl-3,4-dihydro-2H-chromen-4-amine
CID 78961066
N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 102990299
5-fluoro-8-methyl-3,4-dihydro-2H-chromen-4-ol
CID 102990727
9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43153235
(4S)-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-4-amine
CID 79022059
(4S)-8-chloro-5-fluoro-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 171252255
(4S)-5-chloro-8-methyl-3,4-dihydro-2H-chromen-4-amine
CID 78961328
(4R)-8-methyl-3,4-dihydro-2H-chromene-4,5-diamine;hydrochloride
CID 171252405
(4S)-5-bromo-8-methyl-3,4-dihydro-2H-chromen-4-amine
CID 103693936

Frequently Asked Questions

What is the IUPAC name of (5R)-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5R)-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 102990333) is (5R)-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5R)-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5R)-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1ccc(F)c2c1OCCC[C@H]2N.
What is the InChIKey of (5R)-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is CBRRNLRKPHWFTO-SECBINFHSA-N. The full InChI is InChI=1S/C11H14FNO/c1-7-4-5-8(12)10-9(13)3-2-6-14-11(7)10/h4-5,9H,2-3,6,13H2,1H3/t9-/m1/s1.
What are the key properties of (5R)-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5R)-6-fluoro-9-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 (5R)-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 102990333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).