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

C15H21ClF3N3O — CID 125498305

IUPAC4-chloro-1-N-(2-methoxyethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine
SMILESCOCCNc1cc(N2CCC(C(F)(F)F)CC2)c(Cl)cc1N
InChIInChI=1S/C15H21ClF3N3O/c1-23-7-4-21-13-9-14(11(16)8-12(13)20)22-5-2-10(3-6-22)15(17,18)19/h8-10,21H,2-7,20H2,1H3
InChIKeyXMVDVLHZBMQFLZ-UHFFFAOYSA-N
MW351.80 g/mol
LogP3.76
Rot. Bonds5

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

4-chloro-1-N-(2-methoxyethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine (PubChem CID 125498305) has the molecular formula C15H21ClF3N3O and a molecular weight of 351.80 g/mol. Its IUPAC name is 4-chloro-1-N-(2-methoxyethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-(2-methoxyethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine
PubChem CID125498305
Molecular FormulaC15H21ClF3N3O
Molecular Weight351.80 g/mol
Exact Mass351.13
IUPAC Name4-chloro-1-N-(2-methoxyethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine
SMILESCOCCNc1cc(N2CCC(C(F)(F)F)CC2)c(Cl)cc1N
InChIInChI=1S/C15H21ClF3N3O/c1-23-7-4-21-13-9-14(11(16)8-12(13)20)22-5-2-10(3-6-22)15(17,18)19/h8-10,21H,2-7,20H2,1H3
InChIKeyXMVDVLHZBMQFLZ-UHFFFAOYSA-N
XLogP3.76
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-(2-methoxyethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-(2-methoxyethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine (CID 125498305) is 4-chloro-1-N-(2-methoxyethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-(2-methoxyethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-(2-methoxyethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine is COCCNc1cc(N2CCC(C(F)(F)F)CC2)c(Cl)cc1N.
What is the InChIKey of 4-chloro-1-N-(2-methoxyethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine?
The InChIKey is XMVDVLHZBMQFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClF3N3O/c1-23-7-4-21-13-9-14(11(16)8-12(13)20)22-5-2-10(3-6-22)15(17,18)19/h8-10,21H,2-7,20H2,1H3.
What are the key properties of 4-chloro-1-N-(2-methoxyethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine?
4-chloro-1-N-(2-methoxyethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine has a molecular weight of 351.80 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-(2-methoxyethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine is sourced from PubChem (CID 125498305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).