N-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine

C22H23F3N2OS — CID 22314036

IUPACN-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine
SMILESC=CCN(C)CCCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIInChI=1S/C22H23F3N2OS/c1-3-12-27(2)13-4-5-14-28-18-10-11-19-20(15-18)29-26-21(19)16-6-8-17(9-7-16)22(23,24)25/h3,6-11,15H,1,4-5,12-14H2,2H3
InChIKeyOSZZMOCNLUHKTB-UHFFFAOYSA-N
MW420.50 g/mol
LogP6.26
Rot. Bonds9

About N-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine

N-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine (PubChem CID 22314036) has the molecular formula C22H23F3N2OS and a molecular weight of 420.50 g/mol. Its IUPAC name is N-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine.

Molecular Properties

Compound NameN-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine
PubChem CID22314036
Molecular FormulaC22H23F3N2OS
Molecular Weight420.50 g/mol
Exact Mass420.15
IUPAC NameN-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine
SMILESC=CCN(C)CCCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIInChI=1S/C22H23F3N2OS/c1-3-12-27(2)13-4-5-14-28-18-10-11-19-20(15-18)29-26-21(19)16-6-8-17(9-7-16)22(23,24)25/h3,6-11,15H,1,4-5,12-14H2,2H3
InChIKeyOSZZMOCNLUHKTB-UHFFFAOYSA-N
XLogP6.26
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine?
The IUPAC name of N-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine (CID 22314036) is N-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine.
What is the SMILES notation for N-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine?
The canonical SMILES for N-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine is C=CCN(C)CCCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1.
What is the InChIKey of N-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine?
The InChIKey is OSZZMOCNLUHKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2OS/c1-3-12-27(2)13-4-5-14-28-18-10-11-19-20(15-18)29-26-21(19)16-6-8-17(9-7-16)22(23,24)25/h3,6-11,15H,1,4-5,12-14H2,2H3.
What are the key properties of N-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine?
N-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine has a molecular weight of 420.50 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-prop-2-enyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine is sourced from PubChem (CID 22314036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).