4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine

C12H17ClFN3O — CID 103553739

IUPAC4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine
SMILESNc1cc(N)c(OCCN2CCCC2)c(F)c1Cl
InChIInChI=1S/C12H17ClFN3O/c13-10-8(15)7-9(16)12(11(10)14)18-6-5-17-3-1-2-4-17/h7H,1-6,15-16H2
InChIKeyJZQWIDMSDTWSPA-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.12
Rot. Bonds4

About 4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine

4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine (PubChem CID 103553739) has the molecular formula C12H17ClFN3O and a molecular weight of 273.74 g/mol. Its IUPAC name is 4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine
PubChem CID103553739
Molecular FormulaC12H17ClFN3O
Molecular Weight273.74 g/mol
Exact Mass273.10
IUPAC Name4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine
SMILESNc1cc(N)c(OCCN2CCCC2)c(F)c1Cl
InChIInChI=1S/C12H17ClFN3O/c13-10-8(15)7-9(16)12(11(10)14)18-6-5-17-3-1-2-4-17/h7H,1-6,15-16H2
InChIKeyJZQWIDMSDTWSPA-UHFFFAOYSA-N
XLogP2.12
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 107910960
5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine
CID 103552870
3,5-dichloro-4-(2-piperidin-1-ylethoxy)aniline
CID 106891018
3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 18327476
1-[2-(2,4,6-trichlorophenoxy)ethyl]piperidine
CID 5336537
7-fluoro-8-(2-piperidin-1-ylethoxy)quinolin-5-amine
CID 83164985
4-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 62376118
2-chloro-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 107910973
1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]azetidine
CID 171109307
1-[2-(4-chloro-3-fluorophenoxy)ethyl]pyrrolidine
CID 82727267
3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 82057247
3,5-difluoro-2-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82921679

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine?
The IUPAC name of 4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine (CID 103553739) is 4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine?
The canonical SMILES for 4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine is Nc1cc(N)c(OCCN2CCCC2)c(F)c1Cl.
What is the InChIKey of 4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine?
The InChIKey is JZQWIDMSDTWSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O/c13-10-8(15)7-9(16)12(11(10)14)18-6-5-17-3-1-2-4-17/h7H,1-6,15-16H2.
What are the key properties of 4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine?
4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine has a molecular weight of 273.74 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine is sourced from PubChem (CID 103553739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).