1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine

C19H26F2N4 — CID 75449530

IUPAC1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine
SMILESFC(F)C(CCc1ccccc1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C19H26F2N4/c20-19(21)16(11-10-15-7-3-1-4-8-15)22-13-12-18-24-23-17-9-5-2-6-14-25(17)18/h1,3-4,7-8,16,19,22H,2,5-6,9-14H2
InChIKeyAWMBRAZEPVDCDB-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.40
Rot. Bonds8

About 1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine

1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine (PubChem CID 75449530) has the molecular formula C19H26F2N4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine.

Molecular Properties

Compound Name1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine
PubChem CID75449530
Molecular FormulaC19H26F2N4
Molecular Weight348.44 g/mol
Exact Mass348.21
IUPAC Name1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine
SMILESFC(F)C(CCc1ccccc1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C19H26F2N4/c20-19(21)16(11-10-15-7-3-1-4-8-15)22-13-12-18-24-23-17-9-5-2-6-14-25(17)18/h1,3-4,7-8,16,19,22H,2,5-6,9-14H2
InChIKeyAWMBRAZEPVDCDB-UHFFFAOYSA-N
XLogP3.40
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine with MolForge

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Related Compounds

3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 657668
N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-2-amine
CID 81057329
N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
CID 46524812
2-methyl-1-(4-phenylbutan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111172458
(1R)-3-methyl-1-pyridin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-1-amine
CID 97229601
4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 47044256
5-fluoro-N,N-dimethyl-2-[(1R)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]ethyl]aniline
CID 97229613
3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 154780886
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride
CID 119872048
1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 86987108
2-(4-bromophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 51304500

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine?
The IUPAC name of 1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine (CID 75449530) is 1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine.
What is the SMILES notation for 1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine?
The canonical SMILES for 1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine is FC(F)C(CCc1ccccc1)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine?
The InChIKey is AWMBRAZEPVDCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4/c20-19(21)16(11-10-15-7-3-1-4-8-15)22-13-12-18-24-23-17-9-5-2-6-14-25(17)18/h1,3-4,7-8,16,19,22H,2,5-6,9-14H2.
What are the key properties of 1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine?
1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine has a molecular weight of 348.44 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine is sourced from PubChem (CID 75449530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).