N-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine

C17H29F2NO — CID 82006053

IUPACN-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine
SMILESCCCNC(COCC(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29F2NO/c1-2-3-20-15(10-21-11-16(18)19)17-7-12-4-13(8-17)6-14(5-12)9-17/h12-16,20H,2-11H2,1H3
InChIKeyPFWBRLHIXQMUSV-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.85
Rot. Bonds8

About N-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine

N-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine (PubChem CID 82006053) has the molecular formula C17H29F2NO and a molecular weight of 301.42 g/mol. Its IUPAC name is N-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine
PubChem CID82006053
Molecular FormulaC17H29F2NO
Molecular Weight301.42 g/mol
Exact Mass301.22
IUPAC NameN-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine
SMILESCCCNC(COCC(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29F2NO/c1-2-3-20-15(10-21-11-16(18)19)17-7-12-4-13(8-17)6-14(5-12)9-17/h12-16,20H,2-11H2,1H3
InChIKeyPFWBRLHIXQMUSV-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine?
The IUPAC name of N-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine (CID 82006053) is N-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine is CCCNC(COCC(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine?
The InChIKey is PFWBRLHIXQMUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F2NO/c1-2-3-20-15(10-21-11-16(18)19)17-7-12-4-13(8-17)6-14(5-12)9-17/h12-16,20H,2-11H2,1H3.
What are the key properties of N-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine?
N-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine has a molecular weight of 301.42 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine is sourced from PubChem (CID 82006053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).