4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline

C13H13ClFN3 — CID 66162716

IUPAC4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline
SMILESFc1cc(NCc2cncn2C2CC2)ccc1Cl
InChIInChI=1S/C13H13ClFN3/c14-12-4-1-9(5-13(12)15)17-7-11-6-16-8-18(11)10-2-3-10/h1,4-6,8,10,17H,2-3,7H2
InChIKeyQGIXHZDKIZDMLM-UHFFFAOYSA-N
MW265.72 g/mol
LogP3.62
Rot. Bonds4

About 4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline

4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline (PubChem CID 66162716) has the molecular formula C13H13ClFN3 and a molecular weight of 265.72 g/mol. Its IUPAC name is 4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline
PubChem CID66162716
Molecular FormulaC13H13ClFN3
Molecular Weight265.72 g/mol
Exact Mass265.08
IUPAC Name4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline
SMILESFc1cc(NCc2cncn2C2CC2)ccc1Cl
InChIInChI=1S/C13H13ClFN3/c14-12-4-1-9(5-13(12)15)17-7-11-6-16-8-18(11)10-2-3-10/h1,4-6,8,10,17H,2-3,7H2
InChIKeyQGIXHZDKIZDMLM-UHFFFAOYSA-N
XLogP3.62
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline?
The IUPAC name of 4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline (CID 66162716) is 4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline.
What is the SMILES notation for 4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline?
The canonical SMILES for 4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline is Fc1cc(NCc2cncn2C2CC2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline?
The InChIKey is QGIXHZDKIZDMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3/c14-12-4-1-9(5-13(12)15)17-7-11-6-16-8-18(11)10-2-3-10/h1,4-6,8,10,17H,2-3,7H2.
What are the key properties of 4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline?
4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline has a molecular weight of 265.72 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-3-fluoroaniline is sourced from PubChem (CID 66162716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).