3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline

C15H16ClFN2 — CID 107347290

IUPAC3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline
SMILESCN(Cc1ccc(Cl)cc1)Cc1cccc(N)c1F
InChIInChI=1S/C15H16ClFN2/c1-19(9-11-5-7-13(16)8-6-11)10-12-3-2-4-14(18)15(12)17/h2-8H,9-10,18H2,1H3
InChIKeyMCUGGWTYPIXCAV-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.69
Rot. Bonds4

About 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline

3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline (PubChem CID 107347290) has the molecular formula C15H16ClFN2 and a molecular weight of 278.76 g/mol. Its IUPAC name is 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline.

Molecular Properties

Compound Name3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline
PubChem CID107347290
Molecular FormulaC15H16ClFN2
Molecular Weight278.76 g/mol
Exact Mass278.10
IUPAC Name3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline
SMILESCN(Cc1ccc(Cl)cc1)Cc1cccc(N)c1F
InChIInChI=1S/C15H16ClFN2/c1-19(9-11-5-7-13(16)8-6-11)10-12-3-2-4-14(18)15(12)17/h2-8H,9-10,18H2,1H3
InChIKeyMCUGGWTYPIXCAV-UHFFFAOYSA-N
XLogP3.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline?
The IUPAC name of 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline (CID 107347290) is 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline.
What is the SMILES notation for 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline?
The canonical SMILES for 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline is CN(Cc1ccc(Cl)cc1)Cc1cccc(N)c1F.
What is the InChIKey of 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline?
The InChIKey is MCUGGWTYPIXCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2/c1-19(9-11-5-7-13(16)8-6-11)10-12-3-2-4-14(18)15(12)17/h2-8H,9-10,18H2,1H3.
What are the key properties of 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline?
3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline has a molecular weight of 278.76 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline is sourced from PubChem (CID 107347290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).