(6S,9R)-6-(5,6-difluorocyclohexa-1,3-dien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine

C16H18F5N3 — CID 143218138

IUPAC(6S,9R)-6-(5,6-difluorocyclohexa-1,3-dien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine
SMILESN[C@@H]1CC[C@@H](C2=CC=CC(F)C2F)Cn2c(CC(F)(F)F)cnc21
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/h1-3,7,9,12-14H,4-6,8,22H2/t9-,12?,13-,14?/m1/s1
InChIKeyQMVPWJDVFVYQDL-QWNXWZSYSA-N
MW347.33 g/mol
LogP3.57
Rot. Bonds2

About (6S,9R)-6-(5,6-difluorocyclohexa-1,3-dien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine

(6S,9R)-6-(5,6-difluorocyclohexa-1,3-dien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine (PubChem CID 143218138) has the molecular formula C16H18F5N3 and a molecular weight of 347.33 g/mol. Its IUPAC name is (6S,9R)-6-(5,6-difluorocyclohexa-1,3-dien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine.

Molecular Properties

Compound Name(6S,9R)-6-(5,6-difluorocyclohexa-1,3-dien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine
PubChem CID143218138
Molecular FormulaC16H18F5N3
Molecular Weight347.33 g/mol
Exact Mass347.14
IUPAC Name(6S,9R)-6-(5,6-difluorocyclohexa-1,3-dien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine
SMILESN[C@@H]1CC[C@@H](C2=CC=CC(F)C2F)Cn2c(CC(F)(F)F)cnc21
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/h1-3,7,9,12-14H,4-6,8,22H2/t9-,12?,13-,14?/m1/s1
InChIKeyQMVPWJDVFVYQDL-QWNXWZSYSA-N
XLogP3.57
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-(5,6-difluorocyclohexa-1,3-dien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine?
The IUPAC name of (6S,9R)-6-(5,6-difluorocyclohexa-1,3-dien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine (CID 143218138) is (6S,9R)-6-(5,6-difluorocyclohexa-1,3-dien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine.
What is the SMILES notation for (6S,9R)-6-(5,6-difluorocyclohexa-1,3-dien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine?
The canonical SMILES for (6S,9R)-6-(5,6-difluorocyclohexa-1,3-dien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine is N[C@@H]1CC[C@@H](C2=CC=CC(F)C2F)Cn2c(CC(F)(F)F)cnc21.
What is the InChIKey of (6S,9R)-6-(5,6-difluorocyclohexa-1,3-dien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine?
The InChIKey is QMVPWJDVFVYQDL-QWNXWZSYSA-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/h1-3,7,9,12-14H,4-6,8,22H2/t9-,12?,13-,14?/m1/s1.
What are the key properties of (6S,9R)-6-(5,6-difluorocyclohexa-1,3-dien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine?
(6S,9R)-6-(5,6-difluorocyclohexa-1,3-dien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine has a molecular weight of 347.33 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-(5,6-difluorocyclohexa-1,3-dien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine is sourced from PubChem (CID 143218138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).