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

C13H16F4N2 — CID 103590507

IUPAC5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline
SMILESCc1cc(N2CCC(C(F)(F)F)CC2)c(N)cc1F
InChIInChI=1S/C13H16F4N2/c1-8-6-12(11(18)7-10(8)14)19-4-2-9(3-5-19)13(15,16)17/h6-7,9H,2-5,18H2,1H3
InChIKeyOPEABMBZIHUXSG-UHFFFAOYSA-N
MW276.28 g/mol
LogP3.50
Rot. Bonds1

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

5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline (PubChem CID 103590507) has the molecular formula C13H16F4N2 and a molecular weight of 276.28 g/mol. Its IUPAC name is 5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline
PubChem CID103590507
Molecular FormulaC13H16F4N2
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline
SMILESCc1cc(N2CCC(C(F)(F)F)CC2)c(N)cc1F
InChIInChI=1S/C13H16F4N2/c1-8-6-12(11(18)7-10(8)14)19-4-2-9(3-5-19)13(15,16)17/h6-7,9H,2-5,18H2,1H3
InChIKeyOPEABMBZIHUXSG-UHFFFAOYSA-N
XLogP3.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The IUPAC name of 5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline (CID 103590507) is 5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline.
What is the SMILES notation for 5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The canonical SMILES for 5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline is Cc1cc(N2CCC(C(F)(F)F)CC2)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The InChIKey is OPEABMBZIHUXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2/c1-8-6-12(11(18)7-10(8)14)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-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline?
5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline has a molecular weight of 276.28 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline is sourced from PubChem (CID 103590507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).