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

C14H15Br2FN2S — CID 81436423

IUPAC1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine
SMILESCN(Cc1cc(Br)cs1)C(CN)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H15Br2FN2S/c1-19(7-11-5-10(15)8-20-11)14(6-18)9-2-3-12(16)13(17)4-9/h2-5,8,14H,6-7,18H2,1H3
InChIKeyRXNCQOLTAMYMDG-UHFFFAOYSA-N
MW422.16 g/mol
LogP4.54
Rot. Bonds5

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

1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine (PubChem CID 81436423) has the molecular formula C14H15Br2FN2S and a molecular weight of 422.16 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine
PubChem CID81436423
Molecular FormulaC14H15Br2FN2S
Molecular Weight422.16 g/mol
Exact Mass419.93
IUPAC Name1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine
SMILESCN(Cc1cc(Br)cs1)C(CN)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H15Br2FN2S/c1-19(7-11-5-10(15)8-20-11)14(6-18)9-2-3-12(16)13(17)4-9/h2-5,8,14H,6-7,18H2,1H3
InChIKeyRXNCQOLTAMYMDG-UHFFFAOYSA-N
XLogP4.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.16
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine
CID 81145038
1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 81436314
1-(3,4-difluorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 43527395
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81436521
4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline
CID 54984893
N-[(5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)-N-methylethane-1,2-diamine
CID 61438832
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 81436418
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924812
N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 54982580
1-(4-bromo-3-fluorophenyl)-2-(4-bromothiophen-2-yl)-N-ethylethanamine
CID 115848019
1-(4-bromo-3-fluorophenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81431527
1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
CID 81437678

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine (CID 81436423) is 1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine is CN(Cc1cc(Br)cs1)C(CN)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine?
The InChIKey is RXNCQOLTAMYMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2FN2S/c1-19(7-11-5-10(15)8-20-11)14(6-18)9-2-3-12(16)13(17)4-9/h2-5,8,14H,6-7,18H2,1H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine?
1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine has a molecular weight of 422.16 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 81436423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).