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

C13H14ClFN2S — CID 114487950

IUPAC1-(3-chloro-2-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILESNCC(NCc1cccs1)c1cccc(Cl)c1F
InChIInChI=1S/C13H14ClFN2S/c14-11-5-1-4-10(13(11)15)12(7-16)17-8-9-3-2-6-18-9/h1-6,12,17H,7-8,16H2
InChIKeyHCKGWMKUFJMPPB-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.33
Rot. Bonds5

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

1-(3-chloro-2-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine (PubChem CID 114487950) has the molecular formula C13H14ClFN2S and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
PubChem CID114487950
Molecular FormulaC13H14ClFN2S
Molecular Weight284.79 g/mol
Exact Mass284.06
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILESNCC(NCc1cccs1)c1cccc(Cl)c1F
InChIInChI=1S/C13H14ClFN2S/c14-11-5-1-4-10(13(11)15)12(7-16)17-8-9-3-2-6-18-9/h1-6,12,17H,7-8,16H2
InChIKeyHCKGWMKUFJMPPB-UHFFFAOYSA-N
XLogP3.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81146340
1-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 65380159
2-(2,6-dichlorophenyl)-2-(thiophen-2-ylmethylamino)ethanol
CID 61055196
1-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 65379558
1-[2-(difluoromethoxy)phenyl]-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 65381967
1-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylethanol
CID 64713103
1-amino-2-(3-chloro-2-fluorophenyl)-6-thiophen-2-ylhexan-3-ol
CID 82793341
1-(3-chloro-2-fluorophenyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 114487837
1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81437460
(S)-(3-chloro-2-fluorophenyl)-thiophen-2-ylmethanamine
CID 131296076
1-(2-bromo-4,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 65380356
2-(2-chloro-6-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 54887515

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine (CID 114487950) is 1-(3-chloro-2-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine is NCC(NCc1cccs1)c1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is HCKGWMKUFJMPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2S/c14-11-5-1-4-10(13(11)15)12(7-16)17-8-9-3-2-6-18-9/h1-6,12,17H,7-8,16H2.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
1-(3-chloro-2-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 284.79 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 114487950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).