N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine

C16H21F3N2 — CID 60816945

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESFC(F)(F)CN1CCC(NCC2Cc3ccccc32)CC1
InChIInChI=1S/C16H21F3N2/c17-16(18,19)11-21-7-5-14(6-8-21)20-10-13-9-12-3-1-2-4-15(12)13/h1-4,13-14,20H,5-11H2
InChIKeyHKBHIVXCUDKQRW-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.94
Rot. Bonds4

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine (PubChem CID 60816945) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
PubChem CID60816945
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESFC(F)(F)CN1CCC(NCC2Cc3ccccc32)CC1
InChIInChI=1S/C16H21F3N2/c17-16(18,19)11-21-7-5-14(6-8-21)20-10-13-9-12-3-1-2-4-15(12)13/h1-4,13-14,20H,5-11H2
InChIKeyHKBHIVXCUDKQRW-UHFFFAOYSA-N
XLogP2.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine (CID 60816945) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine is FC(F)(F)CN1CCC(NCC2Cc3ccccc32)CC1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The InChIKey is HKBHIVXCUDKQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c17-16(18,19)11-21-7-5-14(6-8-21)20-10-13-9-12-3-1-2-4-15(12)13/h1-4,13-14,20H,5-11H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine has a molecular weight of 298.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine is sourced from PubChem (CID 60816945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).