N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine

C14H14BrF2NS — CID 106944922

IUPACN-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C)s1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H14BrF2NS/c1-3-18-14(11-7-4-8(2)19-11)12-10(16)6-5-9(15)13(12)17/h4-7,14,18H,3H2,1-2H3
InChIKeyHOXNAJOYYSOCNO-UHFFFAOYSA-N
MW346.24 g/mol
LogP4.80
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine

N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 106944922) has the molecular formula C14H14BrF2NS and a molecular weight of 346.24 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
PubChem CID106944922
Molecular FormulaC14H14BrF2NS
Molecular Weight346.24 g/mol
Exact Mass345.00
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C)s1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H14BrF2NS/c1-3-18-14(11-7-4-8(2)19-11)12-10(16)6-5-9(15)13(12)17/h4-7,14,18H,3H2,1-2H3
InChIKeyHOXNAJOYYSOCNO-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 106945020
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107969508
N-[(3-bromo-2,6-difluorophenyl)-(4-chlorophenyl)methyl]ethanamine
CID 106942191
N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 106944924
N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine
CID 106944919
N-[(2,5-dibromophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 43489620
N-[(5-chloro-2-fluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 43488147
N-[(2-fluoro-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 62515682
N-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine
CID 106942276
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine
CID 106944490
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106944791
N-[(3-bromo-2,6-difluorophenyl)-(5-methylpyrazin-2-yl)methyl]ethanamine
CID 106944465

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine (CID 106944922) is N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine is CCNC(c1ccc(C)s1)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is HOXNAJOYYSOCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2NS/c1-3-18-14(11-7-4-8(2)19-11)12-10(16)6-5-9(15)13(12)17/h4-7,14,18H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine?
N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 346.24 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 106944922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).