3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine

C9H13FN2 — CID 126755990

IUPAC3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine
SMILESCCC1C=C(C)C(F)=CN=C1N
InChIInChI=1S/C9H13FN2/c1-3-7-4-6(2)8(10)5-12-9(7)11/h4-5,7H,3H2,1-2H3,(H2,11,12)
InChIKeyMYPWCNREVOVMAV-UHFFFAOYSA-N
MW168.21 g/mol
LogP2.14
Rot. Bonds1

About 3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine

3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine (PubChem CID 126755990) has the molecular formula C9H13FN2 and a molecular weight of 168.21 g/mol. Its IUPAC name is 3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine.

Molecular Properties

Compound Name3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine
PubChem CID126755990
Molecular FormulaC9H13FN2
Molecular Weight168.21 g/mol
Exact Mass168.11
IUPAC Name3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine
SMILESCCC1C=C(C)C(F)=CN=C1N
InChIInChI=1S/C9H13FN2/c1-3-7-4-6(2)8(10)5-12-9(7)11/h4-5,7H,3H2,1-2H3,(H2,11,12)
InChIKeyMYPWCNREVOVMAV-UHFFFAOYSA-N
XLogP2.14
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-5-methyl-6-(trifluoromethyl)-3H-azepin-2-amine
CID 126755985
3-ethyl-6-fluoro-3H-azepine-2,5-diamine
CID 126756002
N'-ethenyl-2-(3-fluorocyclohepta-1,3,5,6-tetraen-1-yl)ethanimidamide
CID 142149444
(4E)-5-fluoro-4-[(Z)-2-methylhex-4-en-3-ylidene]-3-methylidenepyridin-2-amine
CID 167098863
3-ethyl-6-(trifluoromethyl)-3H-azepine-2,5-diamine
CID 162572083
7-(1,1-Difluoro-2-methylprop-2-enyl)-3,4-dihydroazocin-2-amine
CID 162606382
4,6-diethyl-3H-azepin-2-amine
CID 90084188
6-chloro-3-ethyl-5-methyl-3H-azepin-2-amine
CID 126755987
2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile
CID 126755988
3-prop-2-enyl-3H-azepin-2-amine
CID 141023882
N'-ethenyl-3-propylcyclohexa-2,4-diene-1-carboximidamide;molecular hydrogen
CID 143457481
3,4,6-trimethyl-3H-azepine-2,5-diamine
CID 144980718

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine?
The IUPAC name of 3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine (CID 126755990) is 3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine.
What is the SMILES notation for 3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine?
The canonical SMILES for 3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine is CCC1C=C(C)C(F)=CN=C1N.
What is the InChIKey of 3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine?
The InChIKey is MYPWCNREVOVMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2/c1-3-7-4-6(2)8(10)5-12-9(7)11/h4-5,7H,3H2,1-2H3,(H2,11,12).
What are the key properties of 3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine?
3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine has a molecular weight of 168.21 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine is sourced from PubChem (CID 126755990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).