1-(2,2-difluoroethoxy)-N,6,6-trimethylheptan-3-amine

C12H25F2NO — CID 103149229

IUPAC1-(2,2-difluoroethoxy)-N,6,6-trimethylheptan-3-amine
SMILESCNC(CCOCC(F)F)CCC(C)(C)C
InChIInChI=1S/C12H25F2NO/c1-12(2,3)7-5-10(15-4)6-8-16-9-11(13)14/h10-11,15H,5-9H2,1-4H3
InChIKeyALNXHTGBUZMJTK-UHFFFAOYSA-N
MW237.33 g/mol
LogP3.07
Rot. Bonds8

About 1-(2,2-difluoroethoxy)-N,6,6-trimethylheptan-3-amine

1-(2,2-difluoroethoxy)-N,6,6-trimethylheptan-3-amine (PubChem CID 103149229) has the molecular formula C12H25F2NO and a molecular weight of 237.33 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-N,6,6-trimethylheptan-3-amine.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-N,6,6-trimethylheptan-3-amine
PubChem CID103149229
Molecular FormulaC12H25F2NO
Molecular Weight237.33 g/mol
Exact Mass237.19
IUPAC Name1-(2,2-difluoroethoxy)-N,6,6-trimethylheptan-3-amine
SMILESCNC(CCOCC(F)F)CCC(C)(C)C
InChIInChI=1S/C12H25F2NO/c1-12(2,3)7-5-10(15-4)6-8-16-9-11(13)14/h10-11,15H,5-9H2,1-4H3
InChIKeyALNXHTGBUZMJTK-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 53.07
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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Related Compounds

2-Tert-butyl-6-(difluoromethoxy)piperidine
CID 176833783
N,2,2-trimethyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine
CID 54961720
N-ethyl-2,2-dimethyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine
CID 54961721
N-ethyl-2-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine
CID 54961770
2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine
CID 54961771
6-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]heptan-2-amine
CID 54962390
4-methyl-N-propan-2-yl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentan-1-amine
CID 55083489
N-ethyl-2,2-dimethyl-6-(2,2,2-trifluoroethoxy)hexan-3-amine
CID 55090935
N,7-dimethyl-1-(2,2,2-trifluoroethoxy)octan-4-amine
CID 55095372
N-ethyl-6-methyl-1-(2,2,2-trifluoroethoxy)heptan-3-amine
CID 55095373
6-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)heptan-3-amine
CID 55095421
2-methyl-N-propan-2-yl-2-propyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 55106502

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethoxy)-N,6,6-trimethylheptan-3-amine?
The IUPAC name of 1-(2,2-difluoroethoxy)-N,6,6-trimethylheptan-3-amine (CID 103149229) is 1-(2,2-difluoroethoxy)-N,6,6-trimethylheptan-3-amine.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-N,6,6-trimethylheptan-3-amine?
The canonical SMILES for 1-(2,2-difluoroethoxy)-N,6,6-trimethylheptan-3-amine is CNC(CCOCC(F)F)CCC(C)(C)C.
What is the InChIKey of 1-(2,2-difluoroethoxy)-N,6,6-trimethylheptan-3-amine?
The InChIKey is ALNXHTGBUZMJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F2NO/c1-12(2,3)7-5-10(15-4)6-8-16-9-11(13)14/h10-11,15H,5-9H2,1-4H3.
What are the key properties of 1-(2,2-difluoroethoxy)-N,6,6-trimethylheptan-3-amine?
1-(2,2-difluoroethoxy)-N,6,6-trimethylheptan-3-amine has a molecular weight of 237.33 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)-N,6,6-trimethylheptan-3-amine is sourced from PubChem (CID 103149229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).