1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid

C28H36F5NO4S — CID 158129859

IUPAC1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)CCCCc1ccc2c(c1)C(Cc1ccc(F)c(F)c1)C(NCC)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H35F2NO2S.C2HF3O2/c1-3-14-32(30,31)15-6-5-7-19-8-10-21-11-13-26(29-4-2)23(22(21)16-19)17-20-9-12-24(27)25(28)18-20;3-2(4,5)1(6)7/h8-10,12,16,18,23,26,29H,3-7,11,13-15,17H2,1-2H3;(H,6,7)
InChIKeyBFWKKIWMUCXUDA-UHFFFAOYSA-N
MW577.66 g/mol
LogP6.00
Rot. Bonds11

About 1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid

1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 158129859) has the molecular formula C28H36F5NO4S and a molecular weight of 577.66 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid
PubChem CID158129859
Molecular FormulaC28H36F5NO4S
Molecular Weight577.66 g/mol
Exact Mass577.23
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)CCCCc1ccc2c(c1)C(Cc1ccc(F)c(F)c1)C(NCC)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H35F2NO2S.C2HF3O2/c1-3-14-32(30,31)15-6-5-7-19-8-10-21-11-13-26(29-4-2)23(22(21)16-19)17-20-9-12-24(27)25(28)18-20;3-2(4,5)1(6)7/h8-10,12,16,18,23,26,29H,3-7,11,13-15,17H2,1-2H3;(H,6,7)
InChIKeyBFWKKIWMUCXUDA-UHFFFAOYSA-N
XLogP6.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide
CID 59547733
1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 159135670
[1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
CID 57467311
ethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 57471473
N-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 158918222
N-[3-[8-[(3-chlorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]propane-1-sulfonamide;hydrochloride
CID 140556013
3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile
CID 146998472
7-(3-aminopropyl)-1-[(2-chlorophenyl)methyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 68513912
[7-(2-aminoethyl)-1-[(3-chlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
CID 142710204
N-[[8-benzyl-7-(cyclopropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide;hydrochloride
CID 66745253
3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile
CID 123551670
1-benzyl-7-(2-methylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 159439876

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid (CID 158129859) is 1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)CCCCc1ccc2c(c1)C(Cc1ccc(F)c(F)c1)C(NCC)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BFWKKIWMUCXUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2NO2S.C2HF3O2/c1-3-14-32(30,31)15-6-5-7-19-8-10-21-11-13-26(29-4-2)23(22(21)16-19)17-20-9-12-24(27)25(28)18-20;3-2(4,5)1(6)7/h8-10,12,16,18,23,26,29H,3-7,11,13-15,17H2,1-2H3;(H,6,7).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid?
1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 577.66 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158129859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).