N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine

C14H14BrF2NS — CID 106268693

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine
SMILESCCN(Cc1cccs1)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H14BrF2NS/c1-2-18(8-10-4-3-7-19-10)9-11-13(16)6-5-12(15)14(11)17/h3-7H,2,8-9H2,1H3
InChIKeySVSMFLXMCATAJR-UHFFFAOYSA-N
MW346.24 g/mol
LogP4.81
Rot. Bonds5

About N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine

N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine (PubChem CID 106268693) has the molecular formula C14H14BrF2NS and a molecular weight of 346.24 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine
PubChem CID106268693
Molecular FormulaC14H14BrF2NS
Molecular Weight346.24 g/mol
Exact Mass345.00
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine
SMILESCCN(Cc1cccs1)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H14BrF2NS/c1-2-18(8-10-4-3-7-19-10)9-11-13(16)6-5-12(15)14(11)17/h3-7H,2,8-9H2,1H3
InChIKeySVSMFLXMCATAJR-UHFFFAOYSA-N
XLogP4.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 78815768
2-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluoroaniline
CID 63331319
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 106269278
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine
CID 106268403
2-bromo-5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 113335085
2-[(3-bromo-2,6-difluorophenyl)methoxymethyl]thiophene
CID 106269960
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine
CID 106268683
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N'-diethylethane-1,2-diamine
CID 114165785
4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43458870
1-(3-bromo-2,6-difluorophenyl)-N-methyl-5-thiophen-2-ylpentan-2-amine
CID 106274231
3-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-5-fluoroaniline
CID 112646022
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine
CID 114263779

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine (CID 106268693) is N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine is CCN(Cc1cccs1)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine?
The InChIKey is SVSMFLXMCATAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2NS/c1-2-18(8-10-4-3-7-19-10)9-11-13(16)6-5-12(15)14(11)17/h3-7H,2,8-9H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine has a molecular weight of 346.24 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine is sourced from PubChem (CID 106268693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).