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

C13H16ClF3N2 — CID 166062183

IUPAC3-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
SMILESCc1c(N)ccc(N2CCC(C(F)(F)F)CC2)c1Cl
InChIInChI=1S/C13H16ClF3N2/c1-8-10(18)2-3-11(12(8)14)19-6-4-9(5-7-19)13(15,16)17/h2-3,9H,4-7,18H2,1H3
InChIKeyXGBFQLOOXXIQJZ-UHFFFAOYSA-N
MW292.73 g/mol
LogP4.01
Rot. Bonds1

About 3-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline

3-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline (PubChem CID 166062183) has the molecular formula C13H16ClF3N2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 3-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name3-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
PubChem CID166062183
Molecular FormulaC13H16ClF3N2
Molecular Weight292.73 g/mol
Exact Mass292.10
IUPAC Name3-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
SMILESCc1c(N)ccc(N2CCC(C(F)(F)F)CC2)c1Cl
InChIInChI=1S/C13H16ClF3N2/c1-8-10(18)2-3-11(12(8)14)19-6-4-9(5-7-19)13(15,16)17/h2-3,9H,4-7,18H2,1H3
InChIKeyXGBFQLOOXXIQJZ-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 3-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The IUPAC name of 3-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline (CID 166062183) is 3-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline.
What is the SMILES notation for 3-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The canonical SMILES for 3-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline is Cc1c(N)ccc(N2CCC(C(F)(F)F)CC2)c1Cl.
What is the InChIKey of 3-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The InChIKey is XGBFQLOOXXIQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2/c1-8-10(18)2-3-11(12(8)14)19-6-4-9(5-7-19)13(15,16)17/h2-3,9H,4-7,18H2,1H3.
What are the key properties of 3-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline?
3-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 3-chloro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline is sourced from PubChem (CID 166062183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).