N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C13H18FNO — CID 102990299

IUPACN-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCNC1CCCOc2c(C)ccc(F)c21
InChIInChI=1S/C13H18FNO/c1-3-15-11-5-4-8-16-13-9(2)6-7-10(14)12(11)13/h6-7,11,15H,3-5,8H2,1-2H3
InChIKeyGEKCICGBSLUUNO-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.96
Rot. Bonds2

About N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 102990299) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID102990299
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC NameN-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCNC1CCCOc2c(C)ccc(F)c21
InChIInChI=1S/C13H18FNO/c1-3-15-11-5-4-8-16-13-9(2)6-7-10(14)12(11)13/h6-7,11,15H,3-5,8H2,1-2H3
InChIKeyGEKCICGBSLUUNO-UHFFFAOYSA-N
XLogP2.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-fluoro-6-methyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64855372
(5R)-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 102990333
7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512033
6-methyl-9-propan-2-yl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512627
5-fluoro-8-methyl-3,4-dihydro-2H-chromen-4-ol
CID 102990727
N-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512134
(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
N-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
CID 61287924
8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512197
4-fluoro-7-methyl-2,3-dihydro-1-benzofuran-3-ol
CID 102990724
N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
CID 60888767

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 102990299) is N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCNC1CCCOc2c(C)ccc(F)c21.
What is the InChIKey of N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is GEKCICGBSLUUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-3-15-11-5-4-8-16-13-9(2)6-7-10(14)12(11)13/h6-7,11,15H,3-5,8H2,1-2H3.
What are the key properties of N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 223.29 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 102990299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).