4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid

C18H20FNO2 — CID 68990375

IUPAC4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid
SMILESCc1cccc(-c2c(F)cccc2CCCCNC(=O)O)c1
InChIInChI=1S/C18H20FNO2/c1-13-6-4-9-15(12-13)17-14(8-5-10-16(17)19)7-2-3-11-20-18(21)22/h4-6,8-10,12,20H,2-3,7,11H2,1H3,(H,21,22)
InChIKeyXGJSBKNHMBUZTJ-UHFFFAOYSA-N
MW301.36 g/mol
LogP4.39
Rot. Bonds6

About 4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid

4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid (PubChem CID 68990375) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid.

Molecular Properties

Compound Name4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid
PubChem CID68990375
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid
SMILESCc1cccc(-c2c(F)cccc2CCCCNC(=O)O)c1
InChIInChI=1S/C18H20FNO2/c1-13-6-4-9-15(12-13)17-14(8-5-10-16(17)19)7-2-3-11-20-18(21)22/h4-6,8-10,12,20H,2-3,7,11H2,1H3,(H,21,22)
InChIKeyXGJSBKNHMBUZTJ-UHFFFAOYSA-N
XLogP4.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid 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 4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid?
The IUPAC name of 4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid (CID 68990375) is 4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid.
What is the SMILES notation for 4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid?
The canonical SMILES for 4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid is Cc1cccc(-c2c(F)cccc2CCCCNC(=O)O)c1.
What is the InChIKey of 4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid?
The InChIKey is XGJSBKNHMBUZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-13-6-4-9-15(12-13)17-14(8-5-10-16(17)19)7-2-3-11-20-18(21)22/h4-6,8-10,12,20H,2-3,7,11H2,1H3,(H,21,22).
What are the key properties of 4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid?
4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid has a molecular weight of 301.36 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-2-(3-methylphenyl)phenyl]butylcarbamic acid is sourced from PubChem (CID 68990375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).