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

C14H16FIN2S — CID 66099897

IUPAC2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-5-iodobenzene-1,2-diamine
SMILESCc1cc(C(C)Nc2cc(F)c(I)cc2N)c(C)s1
InChIInChI=1S/C14H16FIN2S/c1-7-4-10(9(3)19-7)8(2)18-14-5-11(15)12(16)6-13(14)17/h4-6,8,18H,17H2,1-3H3
InChIKeyBDFKOHGBPGXKRS-UHFFFAOYSA-N
MW390.27 g/mol
LogP4.86
Rot. Bonds3

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

2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-5-iodobenzene-1,2-diamine (PubChem CID 66099897) has the molecular formula C14H16FIN2S and a molecular weight of 390.27 g/mol. Its IUPAC name is 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-5-iodobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-5-iodobenzene-1,2-diamine
PubChem CID66099897
Molecular FormulaC14H16FIN2S
Molecular Weight390.27 g/mol
Exact Mass390.01
IUPAC Name2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-5-iodobenzene-1,2-diamine
SMILESCc1cc(C(C)Nc2cc(F)c(I)cc2N)c(C)s1
InChIInChI=1S/C14H16FIN2S/c1-7-4-10(9(3)19-7)8(2)18-14-5-11(15)12(16)6-13(14)17/h4-6,8,18H,17H2,1-3H3
InChIKeyBDFKOHGBPGXKRS-UHFFFAOYSA-N
XLogP4.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-5-iodo-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 66101858
4-chloro-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
CID 54965014
4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
CID 65343083
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoroaniline
CID 61076982
4-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-fluoroaniline
CID 43111824
6-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-indazole-5,6-diamine
CID 107489454
4-fluoro-2-N-[1-(furan-2-yl)ethyl]-5-iodobenzene-1,2-diamine
CID 66101255
5-chloro-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzene-1,2,4-triamine
CID 103552842
4-fluoro-5-iodo-2-N-(5-methylhexan-2-yl)benzene-1,2-diamine
CID 66099931
2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoroaniline
CID 43150400
methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate
CID 82777558
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoroaniline
CID 43106448

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-5-iodobenzene-1,2-diamine?
The IUPAC name of 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-5-iodobenzene-1,2-diamine (CID 66099897) is 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-5-iodobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-5-iodobenzene-1,2-diamine?
The canonical SMILES for 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-5-iodobenzene-1,2-diamine is Cc1cc(C(C)Nc2cc(F)c(I)cc2N)c(C)s1.
What is the InChIKey of 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-5-iodobenzene-1,2-diamine?
The InChIKey is BDFKOHGBPGXKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FIN2S/c1-7-4-10(9(3)19-7)8(2)18-14-5-11(15)12(16)6-13(14)17/h4-6,8,18H,17H2,1-3H3.
What are the key properties of 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-5-iodobenzene-1,2-diamine?
2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-5-iodobenzene-1,2-diamine has a molecular weight of 390.27 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-5-iodobenzene-1,2-diamine is sourced from PubChem (CID 66099897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).