2-chloro-3-[3-chloro-4-(2-fluoroethylamino)phenyl]-N-ethylaniline

C16H17Cl2FN2 — CID 173116819

IUPAC2-chloro-3-[3-chloro-4-(2-fluoroethylamino)phenyl]-N-ethylaniline
SMILESCCNc1cccc(-c2ccc(NCCF)c(Cl)c2)c1Cl
InChIInChI=1S/C16H17Cl2FN2/c1-2-20-15-5-3-4-12(16(15)18)11-6-7-14(13(17)10-11)21-9-8-19/h3-7,10,20-21H,2,8-9H2,1H3
InChIKeyGBQDXXXURGCSRG-UHFFFAOYSA-N
MW327.23 g/mol
LogP5.47
Rot. Bonds6

About 2-chloro-3-[3-chloro-4-(2-fluoroethylamino)phenyl]-N-ethylaniline

2-chloro-3-[3-chloro-4-(2-fluoroethylamino)phenyl]-N-ethylaniline (PubChem CID 173116819) has the molecular formula C16H17Cl2FN2 and a molecular weight of 327.23 g/mol. Its IUPAC name is 2-chloro-3-[3-chloro-4-(2-fluoroethylamino)phenyl]-N-ethylaniline.

Molecular Properties

Compound Name2-chloro-3-[3-chloro-4-(2-fluoroethylamino)phenyl]-N-ethylaniline
PubChem CID173116819
Molecular FormulaC16H17Cl2FN2
Molecular Weight327.23 g/mol
Exact Mass326.08
IUPAC Name2-chloro-3-[3-chloro-4-(2-fluoroethylamino)phenyl]-N-ethylaniline
SMILESCCNc1cccc(-c2ccc(NCCF)c(Cl)c2)c1Cl
InChIInChI=1S/C16H17Cl2FN2/c1-2-20-15-5-3-4-12(16(15)18)11-6-7-14(13(17)10-11)21-9-8-19/h3-7,10,20-21H,2,8-9H2,1H3
InChIKeyGBQDXXXURGCSRG-UHFFFAOYSA-N
XLogP5.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.23
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[3-chloro-4-(2-fluoroethylamino)phenyl]-N-ethylaniline?
The IUPAC name of 2-chloro-3-[3-chloro-4-(2-fluoroethylamino)phenyl]-N-ethylaniline (CID 173116819) is 2-chloro-3-[3-chloro-4-(2-fluoroethylamino)phenyl]-N-ethylaniline.
What is the SMILES notation for 2-chloro-3-[3-chloro-4-(2-fluoroethylamino)phenyl]-N-ethylaniline?
The canonical SMILES for 2-chloro-3-[3-chloro-4-(2-fluoroethylamino)phenyl]-N-ethylaniline is CCNc1cccc(-c2ccc(NCCF)c(Cl)c2)c1Cl.
What is the InChIKey of 2-chloro-3-[3-chloro-4-(2-fluoroethylamino)phenyl]-N-ethylaniline?
The InChIKey is GBQDXXXURGCSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2FN2/c1-2-20-15-5-3-4-12(16(15)18)11-6-7-14(13(17)10-11)21-9-8-19/h3-7,10,20-21H,2,8-9H2,1H3.
What are the key properties of 2-chloro-3-[3-chloro-4-(2-fluoroethylamino)phenyl]-N-ethylaniline?
2-chloro-3-[3-chloro-4-(2-fluoroethylamino)phenyl]-N-ethylaniline has a molecular weight of 327.23 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[3-chloro-4-(2-fluoroethylamino)phenyl]-N-ethylaniline is sourced from PubChem (CID 173116819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).