6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine

C21H23BrF3N — CID 175965256

IUPAC6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine
SMILESCC(C)=CCN(CC=C(C)C)c1ccc2cc(Br)ccc2c1C(F)(F)F
InChIInChI=1S/C21H23BrF3N/c1-14(2)9-11-26(12-10-15(3)4)19-8-5-16-13-17(22)6-7-18(16)20(19)21(23,24)25/h5-10,13H,11-12H2,1-4H3
InChIKeyIPGKNCPJUWYGAQ-UHFFFAOYSA-N
MW426.32 g/mol
LogP7.36
Rot. Bonds5

About 6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine

6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine (PubChem CID 175965256) has the molecular formula C21H23BrF3N and a molecular weight of 426.32 g/mol. Its IUPAC name is 6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine.

Molecular Properties

Compound Name6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine
PubChem CID175965256
Molecular FormulaC21H23BrF3N
Molecular Weight426.32 g/mol
Exact Mass425.10
IUPAC Name6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine
SMILESCC(C)=CCN(CC=C(C)C)c1ccc2cc(Br)ccc2c1C(F)(F)F
InChIInChI=1S/C21H23BrF3N/c1-14(2)9-11-26(12-10-15(3)4)19-8-5-16-13-17(22)6-7-18(16)20(19)21(23,24)25/h5-10,13H,11-12H2,1-4H3
InChIKeyIPGKNCPJUWYGAQ-UHFFFAOYSA-N
XLogP7.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.32
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine?
The IUPAC name of 6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine (CID 175965256) is 6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine.
What is the SMILES notation for 6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine?
The canonical SMILES for 6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine is CC(C)=CCN(CC=C(C)C)c1ccc2cc(Br)ccc2c1C(F)(F)F.
What is the InChIKey of 6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine?
The InChIKey is IPGKNCPJUWYGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF3N/c1-14(2)9-11-26(12-10-15(3)4)19-8-5-16-13-17(22)6-7-18(16)20(19)21(23,24)25/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine?
6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine has a molecular weight of 426.32 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N,N-bis(3-methylbut-2-enyl)-1-(trifluoromethyl)naphthalen-2-amine is sourced from PubChem (CID 175965256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).