(6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate

C18H21ClF3N3O2 — CID 66928390

IUPAC(6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
SMILESCc1ccc(Cl)c(COC(=O)Nc2cnn(CCCCC(C)(F)F)c2)c1F
InChIInChI=1S/C18H21ClF3N3O2/c1-12-5-6-15(19)14(16(12)20)11-27-17(26)24-13-9-23-25(10-13)8-4-3-7-18(2,21)22/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,24,26)
InChIKeyAGRDCWDCZKWYCS-UHFFFAOYSA-N
MW403.83 g/mol
LogP5.56
Rot. Bonds8

About (6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate

(6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate (PubChem CID 66928390) has the molecular formula C18H21ClF3N3O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is (6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name(6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
PubChem CID66928390
Molecular FormulaC18H21ClF3N3O2
Molecular Weight403.83 g/mol
Exact Mass403.13
IUPAC Name(6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
SMILESCc1ccc(Cl)c(COC(=O)Nc2cnn(CCCCC(C)(F)F)c2)c1F
InChIInChI=1S/C18H21ClF3N3O2/c1-12-5-6-15(19)14(16(12)20)11-27-17(26)24-13-9-23-25(10-13)8-4-3-7-18(2,21)22/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,24,26)
InChIKeyAGRDCWDCZKWYCS-UHFFFAOYSA-N
XLogP5.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.83
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate 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 (6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of (6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate (CID 66928390) is (6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for (6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for (6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate is Cc1ccc(Cl)c(COC(=O)Nc2cnn(CCCCC(C)(F)F)c2)c1F.
What is the InChIKey of (6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The InChIKey is AGRDCWDCZKWYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O2/c1-12-5-6-15(19)14(16(12)20)11-27-17(26)24-13-9-23-25(10-13)8-4-3-7-18(2,21)22/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,24,26).
What are the key properties of (6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
(6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate has a molecular weight of 403.83 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-fluoro-3-methylphenyl)methyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66928390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).