4-chloro-1-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzene-1,2-diamine

C18H20ClF3N4 — CID 67957679

IUPAC4-chloro-1-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzene-1,2-diamine
SMILESCNc1cc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c(Cl)cc1N
InChIInChI=1S/C18H20ClF3N4/c1-24-16-11-17(14(19)10-15(16)23)26-8-6-25(7-9-26)13-4-2-12(3-5-13)18(20,21)22/h2-5,10-11,24H,6-9,23H2,1H3
InChIKeyGKKDYXPBOWYHCC-UHFFFAOYSA-N
MW384.83 g/mol
LogP4.31
Rot. Bonds3

About 4-chloro-1-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzene-1,2-diamine

4-chloro-1-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzene-1,2-diamine (PubChem CID 67957679) has the molecular formula C18H20ClF3N4 and a molecular weight of 384.83 g/mol. Its IUPAC name is 4-chloro-1-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzene-1,2-diamine
PubChem CID67957679
Molecular FormulaC18H20ClF3N4
Molecular Weight384.83 g/mol
Exact Mass384.13
IUPAC Name4-chloro-1-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzene-1,2-diamine
SMILESCNc1cc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c(Cl)cc1N
InChIInChI=1S/C18H20ClF3N4/c1-24-16-11-17(14(19)10-15(16)23)26-8-6-25(7-9-26)13-4-2-12(3-5-13)18(20,21)22/h2-5,10-11,24H,6-9,23H2,1H3
InChIKeyGKKDYXPBOWYHCC-UHFFFAOYSA-N
XLogP4.31
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.83
LogP ≤ 54.31
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-1-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzene-1,2-diamine (CID 67957679) is 4-chloro-1-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzene-1,2-diamine is CNc1cc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c(Cl)cc1N.
What is the InChIKey of 4-chloro-1-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzene-1,2-diamine?
The InChIKey is GKKDYXPBOWYHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4/c1-24-16-11-17(14(19)10-15(16)23)26-8-6-25(7-9-26)13-4-2-12(3-5-13)18(20,21)22/h2-5,10-11,24H,6-9,23H2,1H3.
What are the key properties of 4-chloro-1-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzene-1,2-diamine?
4-chloro-1-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzene-1,2-diamine has a molecular weight of 384.83 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzene-1,2-diamine is sourced from PubChem (CID 67957679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).