(5-chloro-2-fluorophenyl)methyl-methylcyanamide

C9H8ClFN2 — CID 117043375

IUPAC(5-chloro-2-fluorophenyl)methyl-methylcyanamide
SMILESCN(C#N)Cc1cc(Cl)ccc1F
InChIInChI=1S/C9H8ClFN2/c1-13(6-12)5-7-4-8(10)2-3-9(7)11/h2-4H,5H2,1H3
InChIKeyXTHOPHAUMFGXCE-UHFFFAOYSA-N
MW198.63 g/mol
LogP2.39
Rot. Bonds2

About (5-chloro-2-fluorophenyl)methyl-methylcyanamide

(5-chloro-2-fluorophenyl)methyl-methylcyanamide (PubChem CID 117043375) has the molecular formula C9H8ClFN2 and a molecular weight of 198.63 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)methyl-methylcyanamide.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)methyl-methylcyanamide
PubChem CID117043375
Molecular FormulaC9H8ClFN2
Molecular Weight198.63 g/mol
Exact Mass198.04
IUPAC Name(5-chloro-2-fluorophenyl)methyl-methylcyanamide
SMILESCN(C#N)Cc1cc(Cl)ccc1F
InChIInChI=1S/C9H8ClFN2/c1-13(6-12)5-7-4-8(10)2-3-9(7)11/h2-4H,5H2,1H3
InChIKeyXTHOPHAUMFGXCE-UHFFFAOYSA-N
XLogP2.39
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.63
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze (5-chloro-2-fluorophenyl)methyl-methylcyanamide 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-[(5-chloro-2-fluorophenyl)methyl]-1-cyano-N-methylformamide
CID 115172372
(2,5-difluoro-4-methoxyphenyl)methyl-methylcyanamide
CID 117043406
[(5-chloro-2-fluorophenyl)methyl-methylamino]methanol
CID 115229181
3-(5-chloro-2-fluorophenyl)propanenitrile
CID 82468446
3-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 60703913
3-N-[(5-chloro-2-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119872
5-chloro-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpentan-1-amine
CID 107205019
1-(2,5-dichlorophenyl)-N,N-dimethylmethanamine
CID 130557512
N-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178864
3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile
CID 104586886
N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-3-oxobutanamide
CID 115176479
3-(5-chloro-2-fluorophenyl)-3-(dimethylamino)propanenitrile
CID 116909950

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)methyl-methylcyanamide?
The IUPAC name of (5-chloro-2-fluorophenyl)methyl-methylcyanamide (CID 117043375) is (5-chloro-2-fluorophenyl)methyl-methylcyanamide.
What is the SMILES notation for (5-chloro-2-fluorophenyl)methyl-methylcyanamide?
The canonical SMILES for (5-chloro-2-fluorophenyl)methyl-methylcyanamide is CN(C#N)Cc1cc(Cl)ccc1F.
What is the InChIKey of (5-chloro-2-fluorophenyl)methyl-methylcyanamide?
The InChIKey is XTHOPHAUMFGXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2/c1-13(6-12)5-7-4-8(10)2-3-9(7)11/h2-4H,5H2,1H3.
What are the key properties of (5-chloro-2-fluorophenyl)methyl-methylcyanamide?
(5-chloro-2-fluorophenyl)methyl-methylcyanamide has a molecular weight of 198.63 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)methyl-methylcyanamide is sourced from PubChem (CID 117043375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).