(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine

C16H18F5N3 — CID 143218172

IUPAC(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine
SMILESN[C@@H]1CC[C@@H](c2cccc(F)c2F)CN2C(CC(F)(F)F)=CNC12
InChIInChI=1S/C16H18F5N3/c17-12-3-1-2-11(14(12)18)9-4-5-13(22)15-23-7-10(24(15)8-9)6-16(19,20)21/h1-3,7,9,13,15,23H,4-6,8,22H2/t9-,13-,15?/m1/s1
InChIKeyJBHJLSYAIPKNMS-BMMFJKPISA-N
MW347.33 g/mol
LogP3.19
Rot. Bonds2

About (6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine

(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine (PubChem CID 143218172) has the molecular formula C16H18F5N3 and a molecular weight of 347.33 g/mol. Its IUPAC name is (6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine.

Molecular Properties

Compound Name(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine
PubChem CID143218172
Molecular FormulaC16H18F5N3
Molecular Weight347.33 g/mol
Exact Mass347.14
IUPAC Name(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine
SMILESN[C@@H]1CC[C@@H](c2cccc(F)c2F)CN2C(CC(F)(F)F)=CNC12
InChIInChI=1S/C16H18F5N3/c17-12-3-1-2-11(14(12)18)9-4-5-13(22)15-23-7-10(24(15)8-9)6-16(19,20)21/h1-3,7,9,13,15,23H,4-6,8,22H2/t9-,13-,15?/m1/s1
InChIKeyJBHJLSYAIPKNMS-BMMFJKPISA-N
XLogP3.19
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine with MolForge

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Related Compounds

[6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
CID 77307610
(2R)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-amine
CID 166990396
6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one
CID 91087112
3-(2,3-difluorophenyl)-1-methylpyrrolidine
CID 67174874
2-[4-(2,3-difluorophenyl)cyclohexyl]ethanol
CID 139792996
(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine
CID 143218196
3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one
CID 22293239
2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide
CID 143222297
4-(2,3-difluorophenyl)-1-methylpiperidine
CID 57438792
1-(4-but-3-enylcyclohexyl)-2,3-difluorobenzene
CID 134365637
3-[4-(2,3-difluorophenyl)cyclohexyl]cyclobutan-1-one
CID 59346077
tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
CID 66939064

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine?
The IUPAC name of (6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine (CID 143218172) is (6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine.
What is the SMILES notation for (6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine?
The canonical SMILES for (6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine is N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN2C(CC(F)(F)F)=CNC12.
What is the InChIKey of (6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine?
The InChIKey is JBHJLSYAIPKNMS-BMMFJKPISA-N. The full InChI is InChI=1S/C16H18F5N3/c17-12-3-1-2-11(14(12)18)9-4-5-13(22)15-23-7-10(24(15)8-9)6-16(19,20)21/h1-3,7,9,13,15,23H,4-6,8,22H2/t9-,13-,15?/m1/s1.
What are the key properties of (6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine?
(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine has a molecular weight of 347.33 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,2-a]azepin-9-amine is sourced from PubChem (CID 143218172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).