1-tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine

C19H33F5N2 — CID 130179487

IUPAC1-tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine
SMILESCC(C)(C)N1CCC(CC(C)(C)N2CCC(C(F)(F)F)CC2)C(F)(F)C1
InChIInChI=1S/C19H33F5N2/c1-16(2,3)26-11-8-15(18(20,21)13-26)12-17(4,5)25-9-6-14(7-10-25)19(22,23)24/h14-15H,6-13H2,1-5H3
InChIKeyBVVAWWSAJKYNAE-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.19
Rot. Bonds3

About 1-tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine

1-tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine (PubChem CID 130179487) has the molecular formula C19H33F5N2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine.

Molecular Properties

Compound Name1-tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine
PubChem CID130179487
Molecular FormulaC19H33F5N2
Molecular Weight384.48 g/mol
Exact Mass384.26
IUPAC Name1-tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine
SMILESCC(C)(C)N1CCC(CC(C)(C)N2CCC(C(F)(F)F)CC2)C(F)(F)C1
InChIInChI=1S/C19H33F5N2/c1-16(2,3)26-11-8-15(18(20,21)13-26)12-17(4,5)25-9-6-14(7-10-25)19(22,23)24/h14-15H,6-13H2,1-5H3
InChIKeyBVVAWWSAJKYNAE-UHFFFAOYSA-N
XLogP5.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine?
The IUPAC name of 1-tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine (CID 130179487) is 1-tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine.
What is the SMILES notation for 1-tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine?
The canonical SMILES for 1-tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine is CC(C)(C)N1CCC(CC(C)(C)N2CCC(C(F)(F)F)CC2)C(F)(F)C1.
What is the InChIKey of 1-tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine?
The InChIKey is BVVAWWSAJKYNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F5N2/c1-16(2,3)26-11-8-15(18(20,21)13-26)12-17(4,5)25-9-6-14(7-10-25)19(22,23)24/h14-15H,6-13H2,1-5H3.
What are the key properties of 1-tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine?
1-tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine has a molecular weight of 384.48 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine is sourced from PubChem (CID 130179487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).