4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine

C14H16BrFN2S — CID 66111702

IUPAC4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine
SMILESCc1cc(C(C)Nc2cc(F)c(Br)cc2N)c(C)s1
InChIInChI=1S/C14H16BrFN2S/c1-7-4-10(9(3)19-7)8(2)18-14-6-12(16)11(15)5-13(14)17/h4-6,8,18H,17H2,1-3H3
InChIKeyAZHNQZBZTJYJBS-UHFFFAOYSA-N
MW343.27 g/mol
LogP5.02
Rot. Bonds3

About 4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine

4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine (PubChem CID 66111702) has the molecular formula C14H16BrFN2S and a molecular weight of 343.27 g/mol. Its IUPAC name is 4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine
PubChem CID66111702
Molecular FormulaC14H16BrFN2S
Molecular Weight343.27 g/mol
Exact Mass342.02
IUPAC Name4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine
SMILESCc1cc(C(C)Nc2cc(F)c(Br)cc2N)c(C)s1
InChIInChI=1S/C14H16BrFN2S/c1-7-4-10(9(3)19-7)8(2)18-14-6-12(16)11(15)5-13(14)17/h4-6,8,18H,17H2,1-3H3
InChIKeyAZHNQZBZTJYJBS-UHFFFAOYSA-N
XLogP5.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.27
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine (CID 66111702) is 4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine is Cc1cc(C(C)Nc2cc(F)c(Br)cc2N)c(C)s1.
What is the InChIKey of 4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine?
The InChIKey is AZHNQZBZTJYJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2S/c1-7-4-10(9(3)19-7)8(2)18-14-6-12(16)11(15)5-13(14)17/h4-6,8,18H,17H2,1-3H3.
What are the key properties of 4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine?
4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine has a molecular weight of 343.27 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 66111702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).