4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine

C17H21FN4O — CID 11461237

IUPAC4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine
SMILESCOc1ccc(N2CCN(c3cc(N)c(N)cc3F)CC2)cc1
InChIInChI=1S/C17H21FN4O/c1-23-13-4-2-12(3-5-13)21-6-8-22(9-7-21)17-11-16(20)15(19)10-14(17)18/h2-5,10-11H,6-9,19-20H2,1H3
InChIKeyCAWASPSLUAFCQF-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.33
Rot. Bonds3

About 4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine

4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine (PubChem CID 11461237) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine
PubChem CID11461237
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine
SMILESCOc1ccc(N2CCN(c3cc(N)c(N)cc3F)CC2)cc1
InChIInChI=1S/C17H21FN4O/c1-23-13-4-2-12(3-5-13)21-6-8-22(9-7-21)17-11-16(20)15(19)10-14(17)18/h2-5,10-11H,6-9,19-20H2,1H3
InChIKeyCAWASPSLUAFCQF-UHFFFAOYSA-N
XLogP2.33
TPSA67.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-chlorophenyl)piperazin-1-yl]-5-fluorobenzene-1,2-diamine
CID 11267189
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline
CID 91684405
[3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 100634630
1-(4-methoxyphenyl)piperidine
CID 10130315
3-methoxy-5-(4-phenylpiperazin-1-yl)aniline
CID 80726785
4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 87704248
1-(2-fluoro-5-methoxyphenyl)piperidin-4-ol
CID 70198128
4-[5-fluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-N,N-dimethylaniline
CID 71478842
(2,6-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 896999
1-(4-methoxyphenyl)piperidin-4-amine;hydrochloride
CID 57363410
1-(4-methoxyphenyl)-4-sulfanylpiperazine;propane
CID 142914389
5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine
CID 80651957

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine (CID 11461237) is 4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine is COc1ccc(N2CCN(c3cc(N)c(N)cc3F)CC2)cc1.
What is the InChIKey of 4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine?
The InChIKey is CAWASPSLUAFCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-23-13-4-2-12(3-5-13)21-6-8-22(9-7-21)17-11-16(20)15(19)10-14(17)18/h2-5,10-11H,6-9,19-20H2,1H3.
What are the key properties of 4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine?
4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine has a molecular weight of 316.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine is sourced from PubChem (CID 11461237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).