1-(2,2-difluoroethoxy)-5-methyl-N-propylhexan-3-amine

C12H25F2NO — CID 103149799

IUPAC1-(2,2-difluoroethoxy)-5-methyl-N-propylhexan-3-amine
SMILESCCCNC(CCOCC(F)F)CC(C)C
InChIInChI=1S/C12H25F2NO/c1-4-6-15-11(8-10(2)3)5-7-16-9-12(13)14/h10-12,15H,4-9H2,1-3H3
InChIKeyOVPBVNCTTQSBMF-UHFFFAOYSA-N
MW237.33 g/mol
LogP3.07
Rot. Bonds10

About 1-(2,2-difluoroethoxy)-5-methyl-N-propylhexan-3-amine

1-(2,2-difluoroethoxy)-5-methyl-N-propylhexan-3-amine (PubChem CID 103149799) has the molecular formula C12H25F2NO and a molecular weight of 237.33 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-5-methyl-N-propylhexan-3-amine.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-5-methyl-N-propylhexan-3-amine
PubChem CID103149799
Molecular FormulaC12H25F2NO
Molecular Weight237.33 g/mol
Exact Mass237.19
IUPAC Name1-(2,2-difluoroethoxy)-5-methyl-N-propylhexan-3-amine
SMILESCCCNC(CCOCC(F)F)CC(C)C
InChIInChI=1S/C12H25F2NO/c1-4-6-15-11(8-10(2)3)5-7-16-9-12(13)14/h10-12,15H,4-9H2,1-3H3
InChIKeyOVPBVNCTTQSBMF-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethoxy)-5-methyl-N-propylhexan-3-amine?
The IUPAC name of 1-(2,2-difluoroethoxy)-5-methyl-N-propylhexan-3-amine (CID 103149799) is 1-(2,2-difluoroethoxy)-5-methyl-N-propylhexan-3-amine.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-5-methyl-N-propylhexan-3-amine?
The canonical SMILES for 1-(2,2-difluoroethoxy)-5-methyl-N-propylhexan-3-amine is CCCNC(CCOCC(F)F)CC(C)C.
What is the InChIKey of 1-(2,2-difluoroethoxy)-5-methyl-N-propylhexan-3-amine?
The InChIKey is OVPBVNCTTQSBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F2NO/c1-4-6-15-11(8-10(2)3)5-7-16-9-12(13)14/h10-12,15H,4-9H2,1-3H3.
What are the key properties of 1-(2,2-difluoroethoxy)-5-methyl-N-propylhexan-3-amine?
1-(2,2-difluoroethoxy)-5-methyl-N-propylhexan-3-amine has a molecular weight of 237.33 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)-5-methyl-N-propylhexan-3-amine is sourced from PubChem (CID 103149799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).