3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline

C12H13ClFN3 — CID 54961505

IUPAC3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
SMILESCc1nccn1CCNc1cccc(Cl)c1F
InChIInChI=1S/C12H13ClFN3/c1-9-15-5-7-17(9)8-6-16-11-4-2-3-10(13)12(11)14/h2-5,7,16H,6,8H2,1H3
InChIKeyXSHZZJIRMJMUDP-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.10
Rot. Bonds4

About 3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline

3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline (PubChem CID 54961505) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
PubChem CID54961505
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
SMILESCc1nccn1CCNc1cccc(Cl)c1F
InChIInChI=1S/C12H13ClFN3/c1-9-15-5-7-17(9)8-6-16-11-4-2-3-10(13)12(11)14/h2-5,7,16H,6,8H2,1H3
InChIKeyXSHZZJIRMJMUDP-UHFFFAOYSA-N
XLogP3.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline?
The IUPAC name of 3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline (CID 54961505) is 3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline.
What is the SMILES notation for 3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline?
The canonical SMILES for 3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline is Cc1nccn1CCNc1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline?
The InChIKey is XSHZZJIRMJMUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-9-15-5-7-17(9)8-6-16-11-4-2-3-10(13)12(11)14/h2-5,7,16H,6,8H2,1H3.
What are the key properties of 3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline?
3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline has a molecular weight of 253.71 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline is sourced from PubChem (CID 54961505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).