N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine

C14H16BrFN2S — CID 54982580

IUPACN-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
SMILESCN(Cc1csc(Br)c1)C(CN)c1ccc(F)cc1
InChIInChI=1S/C14H16BrFN2S/c1-18(8-10-6-14(15)19-9-10)13(7-17)11-2-4-12(16)5-3-11/h2-6,9,13H,7-8,17H2,1H3
InChIKeyWOTLAAADAVQUIP-UHFFFAOYSA-N
MW343.27 g/mol
LogP3.78
Rot. Bonds5

About N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine

N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine (PubChem CID 54982580) has the molecular formula C14H16BrFN2S and a molecular weight of 343.27 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
PubChem CID54982580
Molecular FormulaC14H16BrFN2S
Molecular Weight343.27 g/mol
Exact Mass342.02
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
SMILESCN(Cc1csc(Br)c1)C(CN)c1ccc(F)cc1
InChIInChI=1S/C14H16BrFN2S/c1-18(8-10-6-14(15)19-9-10)13(7-17)11-2-4-12(16)5-3-11/h2-6,9,13H,7-8,17H2,1H3
InChIKeyWOTLAAADAVQUIP-UHFFFAOYSA-N
XLogP3.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine
CID 104816285
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine
CID 66162804
2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine
CID 54982725
1-(4-fluorophenyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine
CID 63843819
N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine
CID 79579106
1-(4-fluorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 61438648
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 106817297
N-[(5-bromothiophen-3-yl)methyl]-1-(3-ethylimidazol-4-yl)-N-methylethane-1,2-diamine
CID 66135324
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
CID 66130408
1-(4-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 43271043
1-(4-fluorophenyl)-N-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43271936
1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine
CID 81436423

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine (CID 54982580) is N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine is CN(Cc1csc(Br)c1)C(CN)c1ccc(F)cc1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine?
The InChIKey is WOTLAAADAVQUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2S/c1-18(8-10-6-14(15)19-9-10)13(7-17)11-2-4-12(16)5-3-11/h2-6,9,13H,7-8,17H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine?
N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine has a molecular weight of 343.27 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 54982580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).