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

C24H28ClF3N2O5 — CID 66706465

IUPACbutanedioic acid;7-chloro-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(Oc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F.O=C(O)CCC(=O)O
InChIInChI=1S/C20H22ClF3N2O.C4H6O4/c1-13(20(22,23)24)27-16-5-2-14(3-6-16)12-26-19-17-9-11-25-10-8-15(17)4-7-18(19)21;5-3(6)1-2-4(7)8/h2-7,13,25-26H,8-12H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyYXXIKXDELBYAPT-UHFFFAOYSA-N
MW516.94 g/mol
LogP4.91
Rot. Bonds8

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

butanedioic acid;7-chloro-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 66706465) has the molecular formula C24H28ClF3N2O5 and a molecular weight of 516.94 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID66706465
Molecular FormulaC24H28ClF3N2O5
Molecular Weight516.94 g/mol
Exact Mass516.16
IUPAC Namebutanedioic acid;7-chloro-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(Oc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F.O=C(O)CCC(=O)O
InChIInChI=1S/C20H22ClF3N2O.C4H6O4/c1-13(20(22,23)24)27-16-5-2-14(3-6-16)12-26-19-17-9-11-25-10-8-15(17)4-7-18(19)21;5-3(6)1-2-4(7)8/h2-7,13,25-26H,8-12H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyYXXIKXDELBYAPT-UHFFFAOYSA-N
XLogP4.91
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.94
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;7-chloro-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 66706465) is butanedioic acid;7-chloro-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;7-chloro-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is CC(Oc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;7-chloro-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is YXXIKXDELBYAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O.C4H6O4/c1-13(20(22,23)24)27-16-5-2-14(3-6-16)12-26-19-17-9-11-25-10-8-15(17)4-7-18(19)21;5-3(6)1-2-4(7)8/h2-7,13,25-26H,8-12H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;7-chloro-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;7-chloro-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 516.94 g/mol, XLogP of 4.91, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;7-chloro-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 66706465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).