5-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline

C13H16ClF3N2 — CID 166062433

IUPAC5-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
SMILESCc1cc(N2CCC(C(F)(F)F)CC2)c(Cl)cc1N
InChIInChI=1S/C13H16ClF3N2/c1-8-6-12(10(14)7-11(8)18)19-4-2-9(3-5-19)13(15,16)17/h6-7,9H,2-5,18H2,1H3
InChIKeyIFVNYXNBMOXGOW-UHFFFAOYSA-N
MW292.73 g/mol
LogP4.01
Rot. Bonds1

About 5-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline

5-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline (PubChem CID 166062433) has the molecular formula C13H16ClF3N2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
PubChem CID166062433
Molecular FormulaC13H16ClF3N2
Molecular Weight292.73 g/mol
Exact Mass292.10
IUPAC Name5-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
SMILESCc1cc(N2CCC(C(F)(F)F)CC2)c(Cl)cc1N
InChIInChI=1S/C13H16ClF3N2/c1-8-6-12(10(14)7-11(8)18)19-4-2-9(3-5-19)13(15,16)17/h6-7,9H,2-5,18H2,1H3
InChIKeyIFVNYXNBMOXGOW-UHFFFAOYSA-N
XLogP4.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The IUPAC name of 5-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline (CID 166062433) is 5-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline.
What is the SMILES notation for 5-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The canonical SMILES for 5-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline is Cc1cc(N2CCC(C(F)(F)F)CC2)c(Cl)cc1N.
What is the InChIKey of 5-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The InChIKey is IFVNYXNBMOXGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2/c1-8-6-12(10(14)7-11(8)18)19-4-2-9(3-5-19)13(15,16)17/h6-7,9H,2-5,18H2,1H3.
What are the key properties of 5-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline?
5-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline has a molecular weight of 292.73 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline is sourced from PubChem (CID 166062433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).