4-(bromomethyl)-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine

C21H20BrF2NS — CID 20691999

IUPAC4-(bromomethyl)-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine
SMILESCc1ccc(-c2sc(N(C)Cc3c(F)cccc3F)c(C)c2CBr)cc1
InChIInChI=1S/C21H20BrF2NS/c1-13-7-9-15(10-8-13)20-16(11-22)14(2)21(26-20)25(3)12-17-18(23)5-4-6-19(17)24/h4-10H,11-12H2,1-3H3
InChIKeyPFAOFHQFBXQMHT-UHFFFAOYSA-N
MW436.37 g/mol
LogP6.84
Rot. Bonds5

About 4-(bromomethyl)-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine

4-(bromomethyl)-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine (PubChem CID 20691999) has the molecular formula C21H20BrF2NS and a molecular weight of 436.37 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine.

Molecular Properties

Compound Name4-(bromomethyl)-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine
PubChem CID20691999
Molecular FormulaC21H20BrF2NS
Molecular Weight436.37 g/mol
Exact Mass435.05
IUPAC Name4-(bromomethyl)-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine
SMILESCc1ccc(-c2sc(N(C)Cc3c(F)cccc3F)c(C)c2CBr)cc1
InChIInChI=1S/C21H20BrF2NS/c1-13-7-9-15(10-8-13)20-16(11-22)14(2)21(26-20)25(3)12-17-18(23)5-4-6-19(17)24/h4-10H,11-12H2,1-3H3
InChIKeyPFAOFHQFBXQMHT-UHFFFAOYSA-N
XLogP6.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.37
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine?
The IUPAC name of 4-(bromomethyl)-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine (CID 20691999) is 4-(bromomethyl)-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine.
What is the SMILES notation for 4-(bromomethyl)-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine?
The canonical SMILES for 4-(bromomethyl)-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine is Cc1ccc(-c2sc(N(C)Cc3c(F)cccc3F)c(C)c2CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine?
The InChIKey is PFAOFHQFBXQMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF2NS/c1-13-7-9-15(10-8-13)20-16(11-22)14(2)21(26-20)25(3)12-17-18(23)5-4-6-19(17)24/h4-10H,11-12H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine?
4-(bromomethyl)-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine has a molecular weight of 436.37 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[(2,6-difluorophenyl)methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine is sourced from PubChem (CID 20691999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).