6-(1,1-difluorobutyl)-7-ethyl-2-methyl-2H-azepin-3-amine

C13H20F2N2 — CID 146245355

IUPAC6-(1,1-difluorobutyl)-7-ethyl-2-methyl-2H-azepin-3-amine
SMILESCCCC(F)(F)C1=CC=C(N)C(C)N=C1CC
InChIInChI=1S/C13H20F2N2/c1-4-8-13(14,15)10-6-7-11(16)9(3)17-12(10)5-2/h6-7,9H,4-5,8,16H2,1-3H3
InChIKeyPHWBDGYYRLCEHD-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.44
Rot. Bonds4

About 6-(1,1-difluorobutyl)-7-ethyl-2-methyl-2H-azepin-3-amine

6-(1,1-difluorobutyl)-7-ethyl-2-methyl-2H-azepin-3-amine (PubChem CID 146245355) has the molecular formula C13H20F2N2 and a molecular weight of 242.31 g/mol. Its IUPAC name is 6-(1,1-difluorobutyl)-7-ethyl-2-methyl-2H-azepin-3-amine.

Molecular Properties

Compound Name6-(1,1-difluorobutyl)-7-ethyl-2-methyl-2H-azepin-3-amine
PubChem CID146245355
Molecular FormulaC13H20F2N2
Molecular Weight242.31 g/mol
Exact Mass242.16
IUPAC Name6-(1,1-difluorobutyl)-7-ethyl-2-methyl-2H-azepin-3-amine
SMILESCCCC(F)(F)C1=CC=C(N)C(C)N=C1CC
InChIInChI=1S/C13H20F2N2/c1-4-8-13(14,15)10-6-7-11(16)9(3)17-12(10)5-2/h6-7,9H,4-5,8,16H2,1-3H3
InChIKeyPHWBDGYYRLCEHD-UHFFFAOYSA-N
XLogP3.44
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluorobutyl)-7-ethyl-2-methyl-2H-azepin-3-amine?
The IUPAC name of 6-(1,1-difluorobutyl)-7-ethyl-2-methyl-2H-azepin-3-amine (CID 146245355) is 6-(1,1-difluorobutyl)-7-ethyl-2-methyl-2H-azepin-3-amine.
What is the SMILES notation for 6-(1,1-difluorobutyl)-7-ethyl-2-methyl-2H-azepin-3-amine?
The canonical SMILES for 6-(1,1-difluorobutyl)-7-ethyl-2-methyl-2H-azepin-3-amine is CCCC(F)(F)C1=CC=C(N)C(C)N=C1CC.
What is the InChIKey of 6-(1,1-difluorobutyl)-7-ethyl-2-methyl-2H-azepin-3-amine?
The InChIKey is PHWBDGYYRLCEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2/c1-4-8-13(14,15)10-6-7-11(16)9(3)17-12(10)5-2/h6-7,9H,4-5,8,16H2,1-3H3.
What are the key properties of 6-(1,1-difluorobutyl)-7-ethyl-2-methyl-2H-azepin-3-amine?
6-(1,1-difluorobutyl)-7-ethyl-2-methyl-2H-azepin-3-amine has a molecular weight of 242.31 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluorobutyl)-7-ethyl-2-methyl-2H-azepin-3-amine is sourced from PubChem (CID 146245355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).