4-chloro-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine

C12H15ClF4N4 — CID 103553073

IUPAC4-chloro-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine
SMILESNc1cc(N)c(N2CCN(CC(F)(F)F)CC2)c(F)c1Cl
InChIInChI=1S/C12H15ClF4N4/c13-9-7(18)5-8(19)11(10(9)14)21-3-1-20(2-4-21)6-12(15,16)17/h5H,1-4,6,18-19H2
InChIKeyCIXQKFBMXZVGGG-UHFFFAOYSA-N
MW326.73 g/mol
LogP2.33
Rot. Bonds2

About 4-chloro-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine

4-chloro-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine (PubChem CID 103553073) has the molecular formula C12H15ClF4N4 and a molecular weight of 326.73 g/mol. Its IUPAC name is 4-chloro-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine
PubChem CID103553073
Molecular FormulaC12H15ClF4N4
Molecular Weight326.73 g/mol
Exact Mass326.09
IUPAC Name4-chloro-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine
SMILESNc1cc(N)c(N2CCN(CC(F)(F)F)CC2)c(F)c1Cl
InChIInChI=1S/C12H15ClF4N4/c13-9-7(18)5-8(19)11(10(9)14)21-3-1-20(2-4-21)6-12(15,16)17/h5H,1-4,6,18-19H2
InChIKeyCIXQKFBMXZVGGG-UHFFFAOYSA-N
XLogP2.33
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.73
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine?
The IUPAC name of 4-chloro-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine (CID 103553073) is 4-chloro-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine?
The canonical SMILES for 4-chloro-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine is Nc1cc(N)c(N2CCN(CC(F)(F)F)CC2)c(F)c1Cl.
What is the InChIKey of 4-chloro-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine?
The InChIKey is CIXQKFBMXZVGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF4N4/c13-9-7(18)5-8(19)11(10(9)14)21-3-1-20(2-4-21)6-12(15,16)17/h5H,1-4,6,18-19H2.
What are the key properties of 4-chloro-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine?
4-chloro-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine has a molecular weight of 326.73 g/mol, XLogP of 2.33, 2 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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzene-1,3-diamine is sourced from PubChem (CID 103553073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).