1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine

C13H14F2N2S — CID 113325349

IUPAC1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine
SMILESCCc1ccsc1CNc1cc(F)cc(F)c1N
InChIInChI=1S/C13H14F2N2S/c1-2-8-3-4-18-12(8)7-17-11-6-9(14)5-10(15)13(11)16/h3-6,17H,2,7,16H2,1H3
InChIKeyHRJOONXRBDSWEK-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.78
Rot. Bonds4

About 1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine

1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine (PubChem CID 113325349) has the molecular formula C13H14F2N2S and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine
PubChem CID113325349
Molecular FormulaC13H14F2N2S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine
SMILESCCc1ccsc1CNc1cc(F)cc(F)c1N
InChIInChI=1S/C13H14F2N2S/c1-2-8-3-4-18-12(8)7-17-11-6-9(14)5-10(15)13(11)16/h3-6,17H,2,7,16H2,1H3
InChIKeyHRJOONXRBDSWEK-UHFFFAOYSA-N
XLogP3.78
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine
CID 104834730
3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine
CID 115506482
2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 55119114
3,5-difluoro-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 115506987
2-[(2,5-difluoroanilino)methyl]thiophen-3-amine
CID 66387497
4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile
CID 115367671
4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one
CID 114181202
4-amino-N-[(3-ethylthiophen-2-yl)methyl]-3-fluorobenzenesulfonamide
CID 82844047
4-N-[(3-ethylthiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80855130
2-N-[(3-ethylthiophen-2-yl)methyl]pyrazine-2,5-diamine
CID 80652752
2,6-dichloro-4-[[(3-ethylthiophen-2-yl)methylamino]methyl]aniline
CID 82841766
1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749458

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine?
The IUPAC name of 1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine (CID 113325349) is 1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine is CCc1ccsc1CNc1cc(F)cc(F)c1N.
What is the InChIKey of 1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine?
The InChIKey is HRJOONXRBDSWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2S/c1-2-8-3-4-18-12(8)7-17-11-6-9(14)5-10(15)13(11)16/h3-6,17H,2,7,16H2,1H3.
What are the key properties of 1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine?
1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine has a molecular weight of 268.33 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine is sourced from PubChem (CID 113325349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).