1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine

C13H14BrFN2S — CID 81437460

IUPAC1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILESNCC(NCc1cccs1)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H14BrFN2S/c14-11-4-3-9(6-12(11)15)13(7-16)17-8-10-2-1-5-18-10/h1-6,13,17H,7-8,16H2
InChIKeyINZQJDHAIHWIAL-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.44
Rot. Bonds5

About 1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine

1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine (PubChem CID 81437460) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
PubChem CID81437460
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC Name1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILESNCC(NCc1cccs1)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H14BrFN2S/c14-11-4-3-9(6-12(11)15)13(7-16)17-8-10-2-1-5-18-10/h1-6,13,17H,7-8,16H2
InChIKeyINZQJDHAIHWIAL-UHFFFAOYSA-N
XLogP3.44
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 66480167
1-(3-chloro-4-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81146340
1-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 65379558
1-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 65380159
N-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 65379559
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81436521
1-quinolin-6-yl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 65380354
4-bromo-3-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 65435486
1-(2-bromo-4,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 65380356
1-(4-bromo-3-fluorophenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81431527
1-(3-chloro-2-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 114487950
1-(4-bromo-3-fluorophenyl)-N-(4-bromophenyl)ethane-1,2-diamine
CID 81437083

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine (CID 81437460) is 1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine is NCC(NCc1cccs1)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is INZQJDHAIHWIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c14-11-4-3-9(6-12(11)15)13(7-16)17-8-10-2-1-5-18-10/h1-6,13,17H,7-8,16H2.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 329.24 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 81437460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).