4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline

C23H27BF2INO2S — CID 151939417

IUPAC4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline
SMILESCC1(C)OB(c2ccc(SC3CCC(Nc4ccc(F)cc4I)C3)c(F)c2)OC1(C)C
InChIInChI=1S/C23H27BF2INO2S/c1-22(2)23(3,4)30-24(29-22)14-5-10-21(18(26)11-14)31-17-8-7-16(13-17)28-20-9-6-15(25)12-19(20)27/h5-6,9-12,16-17,28H,7-8,13H2,1-4H3
InChIKeyTUINYEGXIBRVJG-UHFFFAOYSA-N
MW557.25 g/mol
LogP5.99
Rot. Bonds5

About 4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline

4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline (PubChem CID 151939417) has the molecular formula C23H27BF2INO2S and a molecular weight of 557.25 g/mol. Its IUPAC name is 4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline.

Molecular Properties

Compound Name4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline
PubChem CID151939417
Molecular FormulaC23H27BF2INO2S
Molecular Weight557.25 g/mol
Exact Mass557.09
IUPAC Name4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline
SMILESCC1(C)OB(c2ccc(SC3CCC(Nc4ccc(F)cc4I)C3)c(F)c2)OC1(C)C
InChIInChI=1S/C23H27BF2INO2S/c1-22(2)23(3,4)30-24(29-22)14-5-10-21(18(26)11-14)31-17-8-7-16(13-17)28-20-9-6-15(25)12-19(20)27/h5-6,9-12,16-17,28H,7-8,13H2,1-4H3
InChIKeyTUINYEGXIBRVJG-UHFFFAOYSA-N
XLogP5.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.25
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 163521500
N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline
CID 79768980
2-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 75486703
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazine
CID 75487385
N-cyclohexyl-4-fluoro-2-iodoaniline
CID 79769123
N-(4-fluoro-2-iodophenyl)cyclododecanamine
CID 79759180
4-fluoro-2-iodo-N-(3-methoxycyclohexyl)aniline
CID 79769252
methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 170775181
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
N-(dicyclopropylmethyl)-4-fluoro-2-iodoaniline
CID 79769128
N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164513669
2-[4-fluoro-3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142555851

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline?
The IUPAC name of 4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline (CID 151939417) is 4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline.
What is the SMILES notation for 4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline?
The canonical SMILES for 4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline is CC1(C)OB(c2ccc(SC3CCC(Nc4ccc(F)cc4I)C3)c(F)c2)OC1(C)C.
What is the InChIKey of 4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline?
The InChIKey is TUINYEGXIBRVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BF2INO2S/c1-22(2)23(3,4)30-24(29-22)14-5-10-21(18(26)11-14)31-17-8-7-16(13-17)28-20-9-6-15(25)12-19(20)27/h5-6,9-12,16-17,28H,7-8,13H2,1-4H3.
What are the key properties of 4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline?
4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline has a molecular weight of 557.25 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylcyclopentyl]-2-iodoaniline is sourced from PubChem (CID 151939417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).