N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine

C16H28F3NO — CID 62723559

IUPACN-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
SMILESCCCNCC1(CCCOCC(F)(F)F)CC2CCC1C2
InChIInChI=1S/C16H28F3NO/c1-2-7-20-11-15(10-13-4-5-14(15)9-13)6-3-8-21-12-16(17,18)19/h13-14,20H,2-12H2,1H3
InChIKeyCYJFVKNBXHDBRZ-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.15
Rot. Bonds9

About N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine

N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine (PubChem CID 62723559) has the molecular formula C16H28F3NO and a molecular weight of 307.40 g/mol. Its IUPAC name is N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
PubChem CID62723559
Molecular FormulaC16H28F3NO
Molecular Weight307.40 g/mol
Exact Mass307.21
IUPAC NameN-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
SMILESCCCNCC1(CCCOCC(F)(F)F)CC2CCC1C2
InChIInChI=1S/C16H28F3NO/c1-2-7-20-11-15(10-13-4-5-14(15)9-13)6-3-8-21-12-16(17,18)19/h13-14,20H,2-12H2,1H3
InChIKeyCYJFVKNBXHDBRZ-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine (CID 62723559) is N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine is CCCNCC1(CCCOCC(F)(F)F)CC2CCC1C2.
What is the InChIKey of N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The InChIKey is CYJFVKNBXHDBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3NO/c1-2-7-20-11-15(10-13-4-5-14(15)9-13)6-3-8-21-12-16(17,18)19/h13-14,20H,2-12H2,1H3.
What are the key properties of N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine has a molecular weight of 307.40 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine is sourced from PubChem (CID 62723559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).