4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline

C14H13FINS — CID 79769087

IUPAC4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline
SMILESFc1ccc(NCCSc2ccccc2)c(I)c1
InChIInChI=1S/C14H13FINS/c15-11-6-7-14(13(16)10-11)17-8-9-18-12-4-2-1-3-5-12/h1-7,10,17H,8-9H2
InChIKeyCNJYMDMYJBKBMZ-UHFFFAOYSA-N
MW373.23 g/mol
LogP4.63
Rot. Bonds5

About 4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline

4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline (PubChem CID 79769087) has the molecular formula C14H13FINS and a molecular weight of 373.23 g/mol. Its IUPAC name is 4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline
PubChem CID79769087
Molecular FormulaC14H13FINS
Molecular Weight373.23 g/mol
Exact Mass372.98
IUPAC Name4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline
SMILESFc1ccc(NCCSc2ccccc2)c(I)c1
InChIInChI=1S/C14H13FINS/c15-11-6-7-14(13(16)10-11)17-8-9-18-12-4-2-1-3-5-12/h1-7,10,17H,8-9H2
InChIKeyCNJYMDMYJBKBMZ-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-iodo-N-(2-methoxyethyl)aniline
CID 79769085
5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 66101804
3-fluoro-4-(2-phenylsulfanylethylamino)benzonitrile
CID 54881115
N-[2-(4-fluorophenyl)sulfanylethyl]-2-methylaniline
CID 55024156
2-amino-5-fluoro-N-(2-phenylsulfanylethyl)benzenesulfonamide
CID 61113825
3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline
CID 79212652
N-(3-ethoxypropyl)-4-fluoro-2-iodoaniline
CID 79769660
2-(4-fluoro-2-iodoanilino)acetic acid
CID 79769086
N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline
CID 79769430
2,5-dibromo-N-(2-phenylsulfanylethyl)aniline
CID 79222849
4-fluoro-N-[2-(4-fluorophenyl)sulfanylethyl]aniline
CID 55024188
4-fluoro-2-iodo-N-(2,2,2-trifluoroethyl)aniline
CID 79769171

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline?
The IUPAC name of 4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline (CID 79769087) is 4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline.
What is the SMILES notation for 4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline?
The canonical SMILES for 4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline is Fc1ccc(NCCSc2ccccc2)c(I)c1.
What is the InChIKey of 4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline?
The InChIKey is CNJYMDMYJBKBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FINS/c15-11-6-7-14(13(16)10-11)17-8-9-18-12-4-2-1-3-5-12/h1-7,10,17H,8-9H2.
What are the key properties of 4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline?
4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline has a molecular weight of 373.23 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline is sourced from PubChem (CID 79769087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).