(3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone

C20H24FNO2S — CID 134187013

IUPAC(3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone
SMILESCCCCC(CO)CSc1ccc(F)cc1C(=O)c1cccc(N)c1
InChIInChI=1S/C20H24FNO2S/c1-2-3-5-14(12-23)13-25-19-9-8-16(21)11-18(19)20(24)15-6-4-7-17(22)10-15/h4,6-11,14,23H,2-3,5,12-13,22H2,1H3
InChIKeyIAGIFEXTMKTBGX-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.53
Rot. Bonds9

About (3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone

(3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone (PubChem CID 134187013) has the molecular formula C20H24FNO2S and a molecular weight of 361.48 g/mol. Its IUPAC name is (3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone.

Molecular Properties

Compound Name(3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone
PubChem CID134187013
Molecular FormulaC20H24FNO2S
Molecular Weight361.48 g/mol
Exact Mass361.15
IUPAC Name(3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone
SMILESCCCCC(CO)CSc1ccc(F)cc1C(=O)c1cccc(N)c1
InChIInChI=1S/C20H24FNO2S/c1-2-3-5-14(12-23)13-25-19-9-8-16(21)11-18(19)20(24)15-6-4-7-17(22)10-15/h4,6-11,14,23H,2-3,5,12-13,22H2,1H3
InChIKeyIAGIFEXTMKTBGX-UHFFFAOYSA-N
XLogP4.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone?
The IUPAC name of (3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone (CID 134187013) is (3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone.
What is the SMILES notation for (3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone?
The canonical SMILES for (3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone is CCCCC(CO)CSc1ccc(F)cc1C(=O)c1cccc(N)c1.
What is the InChIKey of (3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone?
The InChIKey is IAGIFEXTMKTBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO2S/c1-2-3-5-14(12-23)13-25-19-9-8-16(21)11-18(19)20(24)15-6-4-7-17(22)10-15/h4,6-11,14,23H,2-3,5,12-13,22H2,1H3.
What are the key properties of (3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone?
(3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone has a molecular weight of 361.48 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[5-fluoro-2-[2-(hydroxymethyl)hexylsulfanyl]phenyl]methanone is sourced from PubChem (CID 134187013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).