3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid

C21H21Br2ClF3NO4 — CID 88525945

IUPAC3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid
SMILESCNC(CC(C)c1cccc(C(F)(F)F)c1Cl)c1c(Br)cccc1Br.O=C(O)CC(=O)O
InChIInChI=1S/C18H17Br2ClF3N.C3H4O4/c1-10(11-5-3-6-12(17(11)21)18(22,23)24)9-15(25-2)16-13(19)7-4-8-14(16)20;4-2(5)1-3(6)7/h3-8,10,15,25H,9H2,1-2H3;1H2,(H,4,5)(H,6,7)
InChIKeyYBEZQVLIUGCOLB-UHFFFAOYSA-N
MW603.66 g/mol
LogP6.88
Rot. Bonds7

About 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid

3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid (PubChem CID 88525945) has the molecular formula C21H21Br2ClF3NO4 and a molecular weight of 603.66 g/mol. Its IUPAC name is 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid.

Molecular Properties

Compound Name3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid
PubChem CID88525945
Molecular FormulaC21H21Br2ClF3NO4
Molecular Weight603.66 g/mol
Exact Mass600.95
IUPAC Name3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid
SMILESCNC(CC(C)c1cccc(C(F)(F)F)c1Cl)c1c(Br)cccc1Br.O=C(O)CC(=O)O
InChIInChI=1S/C18H17Br2ClF3N.C3H4O4/c1-10(11-5-3-6-12(17(11)21)18(22,23)24)9-15(25-2)16-13(19)7-4-8-14(16)20;4-2(5)1-3(6)7/h3-8,10,15,25H,9H2,1-2H3;1H2,(H,4,5)(H,6,7)
InChIKeyYBEZQVLIUGCOLB-UHFFFAOYSA-N
XLogP6.88
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.66
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid?
The IUPAC name of 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid (CID 88525945) is 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid.
What is the SMILES notation for 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid?
The canonical SMILES for 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid is CNC(CC(C)c1cccc(C(F)(F)F)c1Cl)c1c(Br)cccc1Br.O=C(O)CC(=O)O.
What is the InChIKey of 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid?
The InChIKey is YBEZQVLIUGCOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2ClF3N.C3H4O4/c1-10(11-5-3-6-12(17(11)21)18(22,23)24)9-15(25-2)16-13(19)7-4-8-14(16)20;4-2(5)1-3(6)7/h3-8,10,15,25H,9H2,1-2H3;1H2,(H,4,5)(H,6,7).
What are the key properties of 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid?
3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid has a molecular weight of 603.66 g/mol, XLogP of 6.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid is sourced from PubChem (CID 88525945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).