butanedioic acid;7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C24H29ClF3N3O4 — CID 160843784

IUPACbutanedioic acid;7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFC(F)(F)CNCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C20H23ClF3N3.C4H6O4/c21-18-6-5-16-7-9-25-10-8-17(16)19(18)27-12-15-3-1-14(2-4-15)11-26-13-20(22,23)24;5-3(6)1-2-4(7)8/h1-6,25-27H,7-13H2;1-2H2,(H,5,6)(H,7,8)
InChIKeySIJIUTQKDQDPNL-UHFFFAOYSA-N
MW515.96 g/mol
LogP4.23
Rot. Bonds9

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

butanedioic acid;7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 160843784) has the molecular formula C24H29ClF3N3O4 and a molecular weight of 515.96 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID160843784
Molecular FormulaC24H29ClF3N3O4
Molecular Weight515.96 g/mol
Exact Mass515.18
IUPAC Namebutanedioic acid;7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFC(F)(F)CNCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C20H23ClF3N3.C4H6O4/c21-18-6-5-16-7-9-25-10-8-17(16)19(18)27-12-15-3-1-14(2-4-15)11-26-13-20(22,23)24;5-3(6)1-2-4(7)8/h1-6,25-27H,7-13H2;1-2H2,(H,5,6)(H,7,8)
InChIKeySIJIUTQKDQDPNL-UHFFFAOYSA-N
XLogP4.23
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.96
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 160843784) is butanedioic acid;7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is FC(F)(F)CNCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is SIJIUTQKDQDPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3.C4H6O4/c21-18-6-5-16-7-9-25-10-8-17(16)19(18)27-12-15-3-1-14(2-4-15)11-26-13-20(22,23)24;5-3(6)1-2-4(7)8/h1-6,25-27H,7-13H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 515.96 g/mol, XLogP of 4.23, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 160843784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).