N-(dichloromethyl)-3-fluoroaniline

C7H6Cl2FN — CID 174909266

IUPACN-(dichloromethyl)-3-fluoroaniline
SMILESFc1cccc(NC(Cl)Cl)c1
InChIInChI=1S/C7H6Cl2FN/c8-7(9)11-6-3-1-2-5(10)4-6/h1-4,7,11H
InChIKeyRYJSSSHDNZHEFA-UHFFFAOYSA-N
MW194.04 g/mol
LogP3.00
Rot. Bonds2

About N-(dichloromethyl)-3-fluoroaniline

N-(dichloromethyl)-3-fluoroaniline (PubChem CID 174909266) has the molecular formula C7H6Cl2FN and a molecular weight of 194.04 g/mol. Its IUPAC name is N-(dichloromethyl)-3-fluoroaniline.

Molecular Properties

Compound NameN-(dichloromethyl)-3-fluoroaniline
PubChem CID174909266
Molecular FormulaC7H6Cl2FN
Molecular Weight194.04 g/mol
Exact Mass192.99
IUPAC NameN-(dichloromethyl)-3-fluoroaniline
SMILESFc1cccc(NC(Cl)Cl)c1
InChIInChI=1S/C7H6Cl2FN/c8-7(9)11-6-3-1-2-5(10)4-6/h1-4,7,11H
InChIKeyRYJSSSHDNZHEFA-UHFFFAOYSA-N
XLogP3.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.04
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-3-fluoroaniline
CID 43093632
3-fluoro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43178604
N-[1-(3-chlorophenyl)ethyl]-3-fluoroaniline
CID 43104012
3-fluoro-N-methylaniline
CID 2759011
3-fluoro-N-[(3S)-2-methylpentan-3-yl]aniline
CID 93282117
1-(3-fluoroanilino)-2-(methylamino)ethanol
CID 69482385
3-fluoro-N-phenylaniline
CID 2774466
2-(2-chlorophenyl)-2-(3-fluoroanilino)acetonitrile
CID 54886838
N-(difluoromethoxy)-3-fluoroaniline
CID 87348097
N-(2,2-difluoroethyl)-3-fluoroaniline
CID 60922269
3-fluoro-N-(4-fluorophenyl)aniline
CID 54316192
3-fluoro-N-methylaniline;molecular hydrogen
CID 143398655

Frequently Asked Questions

What is the IUPAC name of N-(dichloromethyl)-3-fluoroaniline?
The IUPAC name of N-(dichloromethyl)-3-fluoroaniline (CID 174909266) is N-(dichloromethyl)-3-fluoroaniline.
What is the SMILES notation for N-(dichloromethyl)-3-fluoroaniline?
The canonical SMILES for N-(dichloromethyl)-3-fluoroaniline is Fc1cccc(NC(Cl)Cl)c1.
What is the InChIKey of N-(dichloromethyl)-3-fluoroaniline?
The InChIKey is RYJSSSHDNZHEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2FN/c8-7(9)11-6-3-1-2-5(10)4-6/h1-4,7,11H.
What are the key properties of N-(dichloromethyl)-3-fluoroaniline?
N-(dichloromethyl)-3-fluoroaniline has a molecular weight of 194.04 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dichloromethyl)-3-fluoroaniline is sourced from PubChem (CID 174909266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).