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

C13H17ClF3N3 — CID 67957790

IUPAC4-chloro-2-N-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine
SMILESCNc1cc(Cl)c(N2CCC(C(F)(F)F)CC2)cc1N
InChIInChI=1S/C13H17ClF3N3/c1-19-11-6-9(14)12(7-10(11)18)20-4-2-8(3-5-20)13(15,16)17/h6-8,19H,2-5,18H2,1H3
InChIKeyYSRVEUIGJBXJMI-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.74
Rot. Bonds2

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

4-chloro-2-N-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine (PubChem CID 67957790) has the molecular formula C13H17ClF3N3 and a molecular weight of 307.75 g/mol. Its IUPAC name is 4-chloro-2-N-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine
PubChem CID67957790
Molecular FormulaC13H17ClF3N3
Molecular Weight307.75 g/mol
Exact Mass307.11
IUPAC Name4-chloro-2-N-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine
SMILESCNc1cc(Cl)c(N2CCC(C(F)(F)F)CC2)cc1N
InChIInChI=1S/C13H17ClF3N3/c1-19-11-6-9(14)12(7-10(11)18)20-4-2-8(3-5-20)13(15,16)17/h6-8,19H,2-5,18H2,1H3
InChIKeyYSRVEUIGJBXJMI-UHFFFAOYSA-N
XLogP3.74
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-N-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine (CID 67957790) is 4-chloro-2-N-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine is CNc1cc(Cl)c(N2CCC(C(F)(F)F)CC2)cc1N.
What is the InChIKey of 4-chloro-2-N-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine?
The InChIKey is YSRVEUIGJBXJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3/c1-19-11-6-9(14)12(7-10(11)18)20-4-2-8(3-5-20)13(15,16)17/h6-8,19H,2-5,18H2,1H3.
What are the key properties of 4-chloro-2-N-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine?
4-chloro-2-N-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine has a molecular weight of 307.75 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine is sourced from PubChem (CID 67957790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).