carbon dioxide;7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid

C25H30ClF3N2O4 — CID 159385476

IUPACcarbon dioxide;7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid
SMILESCCC(=O)O.FC(F)(F)CCCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C=O
InChIInChI=1S/C21H24ClF3N2.C3H6O2.CO2/c22-19-8-7-17-9-12-26-13-10-18(17)20(19)27-14-16-5-3-15(4-6-16)2-1-11-21(23,24)25;1-2-3(4)5;2-1-3/h3-8,26-27H,1-2,9-14H2;2H2,1H3,(H,4,5);
InChIKeyLLLAUPIJGBAETP-UHFFFAOYSA-N
MW514.97 g/mol
LogP5.42
Rot. Bonds7

About carbon dioxide;7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid

carbon dioxide;7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid (PubChem CID 159385476) has the molecular formula C25H30ClF3N2O4 and a molecular weight of 514.97 g/mol. Its IUPAC name is carbon dioxide;7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid.

Molecular Properties

Compound Namecarbon dioxide;7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid
PubChem CID159385476
Molecular FormulaC25H30ClF3N2O4
Molecular Weight514.97 g/mol
Exact Mass514.18
IUPAC Namecarbon dioxide;7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid
SMILESCCC(=O)O.FC(F)(F)CCCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C=O
InChIInChI=1S/C21H24ClF3N2.C3H6O2.CO2/c22-19-8-7-17-9-12-26-13-10-18(17)20(19)27-14-16-5-3-15(4-6-16)2-1-11-21(23,24)25;1-2-3(4)5;2-1-3/h3-8,26-27H,1-2,9-14H2;2H2,1H3,(H,4,5);
InChIKeyLLLAUPIJGBAETP-UHFFFAOYSA-N
XLogP5.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid?
The IUPAC name of carbon dioxide;7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid (CID 159385476) is carbon dioxide;7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid.
What is the SMILES notation for carbon dioxide;7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid?
The canonical SMILES for carbon dioxide;7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid is CCC(=O)O.FC(F)(F)CCCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C=O.
What is the InChIKey of carbon dioxide;7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid?
The InChIKey is LLLAUPIJGBAETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2.C3H6O2.CO2/c22-19-8-7-17-9-12-26-13-10-18(17)20(19)27-14-16-5-3-15(4-6-16)2-1-11-21(23,24)25;1-2-3(4)5;2-1-3/h3-8,26-27H,1-2,9-14H2;2H2,1H3,(H,4,5);.
What are the key properties of carbon dioxide;7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid?
carbon dioxide;7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid has a molecular weight of 514.97 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid is sourced from PubChem (CID 159385476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).