butanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C23H26F4N2O4 — CID 66706929

IUPACbutanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESC[C@H](Nc1c(C(F)(F)F)ccc2c1CCNCC2)c1ccc(F)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C19H20F4N2.C4H6O4/c1-12(13-2-5-15(20)6-3-13)25-18-16-9-11-24-10-8-14(16)4-7-17(18)19(21,22)23;5-3(6)1-2-4(7)8/h2-7,12,24-25H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)/t12-;/m0./s1
InChIKeyCZOLICYWVBETTA-YDALLXLXSA-N
MW470.46 g/mol
LogP4.64
Rot. Bonds6

About butanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

butanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 66706929) has the molecular formula C23H26F4N2O4 and a molecular weight of 470.46 g/mol. Its IUPAC name is butanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID66706929
Molecular FormulaC23H26F4N2O4
Molecular Weight470.46 g/mol
Exact Mass470.18
IUPAC Namebutanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESC[C@H](Nc1c(C(F)(F)F)ccc2c1CCNCC2)c1ccc(F)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C19H20F4N2.C4H6O4/c1-12(13-2-5-15(20)6-3-13)25-18-16-9-11-24-10-8-14(16)4-7-17(18)19(21,22)23;5-3(6)1-2-4(7)8/h2-7,12,24-25H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)/t12-;/m0./s1
InChIKeyCZOLICYWVBETTA-YDALLXLXSA-N
XLogP4.64
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 66706929) is butanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is C[C@H](Nc1c(C(F)(F)F)ccc2c1CCNCC2)c1ccc(F)cc1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is CZOLICYWVBETTA-YDALLXLXSA-N. The full InChI is InChI=1S/C19H20F4N2.C4H6O4/c1-12(13-2-5-15(20)6-3-13)25-18-16-9-11-24-10-8-14(16)4-7-17(18)19(21,22)23;5-3(6)1-2-4(7)8/h2-7,12,24-25H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)/t12-;/m0./s1.
What are the key properties of butanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 470.46 g/mol, XLogP of 4.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 66706929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).