N-chloro-4-cyclopropyl-3-fluoroaniline

C9H9ClFN — CID 90167485

IUPACN-chloro-4-cyclopropyl-3-fluoroaniline
SMILESFc1cc(NCl)ccc1C1CC1
InChIInChI=1S/C9H9ClFN/c10-12-7-3-4-8(6-1-2-6)9(11)5-7/h3-6,12H,1-2H2
InChIKeyGQVVKEQKAVSFGV-UHFFFAOYSA-N
MW185.63 g/mol
LogP3.27
Rot. Bonds2

About N-chloro-4-cyclopropyl-3-fluoroaniline

N-chloro-4-cyclopropyl-3-fluoroaniline (PubChem CID 90167485) has the molecular formula C9H9ClFN and a molecular weight of 185.63 g/mol. Its IUPAC name is N-chloro-4-cyclopropyl-3-fluoroaniline.

Molecular Properties

Compound NameN-chloro-4-cyclopropyl-3-fluoroaniline
PubChem CID90167485
Molecular FormulaC9H9ClFN
Molecular Weight185.63 g/mol
Exact Mass185.04
IUPAC NameN-chloro-4-cyclopropyl-3-fluoroaniline
SMILESFc1cc(NCl)ccc1C1CC1
InChIInChI=1S/C9H9ClFN/c10-12-7-3-4-8(6-1-2-6)9(11)5-7/h3-6,12H,1-2H2
InChIKeyGQVVKEQKAVSFGV-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.63
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chloro-4-cyclopropyl-3-fluoroaniline?
The IUPAC name of N-chloro-4-cyclopropyl-3-fluoroaniline (CID 90167485) is N-chloro-4-cyclopropyl-3-fluoroaniline.
What is the SMILES notation for N-chloro-4-cyclopropyl-3-fluoroaniline?
The canonical SMILES for N-chloro-4-cyclopropyl-3-fluoroaniline is Fc1cc(NCl)ccc1C1CC1.
What is the InChIKey of N-chloro-4-cyclopropyl-3-fluoroaniline?
The InChIKey is GQVVKEQKAVSFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN/c10-12-7-3-4-8(6-1-2-6)9(11)5-7/h3-6,12H,1-2H2.
What are the key properties of N-chloro-4-cyclopropyl-3-fluoroaniline?
N-chloro-4-cyclopropyl-3-fluoroaniline has a molecular weight of 185.63 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-4-cyclopropyl-3-fluoroaniline is sourced from PubChem (CID 90167485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).