4-[4-[2-(3,4-difluorohexan-2-yloxy)propyl]cyclohexyl]cyclohexan-1-amine

C21H39F2NO — CID 139333277

IUPAC4-[4-[2-(3,4-difluorohexan-2-yloxy)propyl]cyclohexyl]cyclohexan-1-amine
SMILESCCC(F)C(F)C(C)OC(C)CC1CCC(C2CCC(N)CC2)CC1
InChIInChI=1S/C21H39F2NO/c1-4-20(22)21(23)15(3)25-14(2)13-16-5-7-17(8-6-16)18-9-11-19(24)12-10-18/h14-21H,4-13,24H2,1-3H3
InChIKeyTZIIBCGSUJXEPD-UHFFFAOYSA-N
MW359.55 g/mol
LogP5.58
Rot. Bonds8

About 4-[4-[2-(3,4-difluorohexan-2-yloxy)propyl]cyclohexyl]cyclohexan-1-amine

4-[4-[2-(3,4-difluorohexan-2-yloxy)propyl]cyclohexyl]cyclohexan-1-amine (PubChem CID 139333277) has the molecular formula C21H39F2NO and a molecular weight of 359.55 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorohexan-2-yloxy)propyl]cyclohexyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorohexan-2-yloxy)propyl]cyclohexyl]cyclohexan-1-amine
PubChem CID139333277
Molecular FormulaC21H39F2NO
Molecular Weight359.55 g/mol
Exact Mass359.30
IUPAC Name4-[4-[2-(3,4-difluorohexan-2-yloxy)propyl]cyclohexyl]cyclohexan-1-amine
SMILESCCC(F)C(F)C(C)OC(C)CC1CCC(C2CCC(N)CC2)CC1
InChIInChI=1S/C21H39F2NO/c1-4-20(22)21(23)15(3)25-14(2)13-16-5-7-17(8-6-16)18-9-11-19(24)12-10-18/h14-21H,4-13,24H2,1-3H3
InChIKeyTZIIBCGSUJXEPD-UHFFFAOYSA-N
XLogP5.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorohexan-2-yloxy)propyl]cyclohexyl]cyclohexan-1-amine?
The IUPAC name of 4-[4-[2-(3,4-difluorohexan-2-yloxy)propyl]cyclohexyl]cyclohexan-1-amine (CID 139333277) is 4-[4-[2-(3,4-difluorohexan-2-yloxy)propyl]cyclohexyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[4-[2-(3,4-difluorohexan-2-yloxy)propyl]cyclohexyl]cyclohexan-1-amine?
The canonical SMILES for 4-[4-[2-(3,4-difluorohexan-2-yloxy)propyl]cyclohexyl]cyclohexan-1-amine is CCC(F)C(F)C(C)OC(C)CC1CCC(C2CCC(N)CC2)CC1.
What is the InChIKey of 4-[4-[2-(3,4-difluorohexan-2-yloxy)propyl]cyclohexyl]cyclohexan-1-amine?
The InChIKey is TZIIBCGSUJXEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F2NO/c1-4-20(22)21(23)15(3)25-14(2)13-16-5-7-17(8-6-16)18-9-11-19(24)12-10-18/h14-21H,4-13,24H2,1-3H3.
What are the key properties of 4-[4-[2-(3,4-difluorohexan-2-yloxy)propyl]cyclohexyl]cyclohexan-1-amine?
4-[4-[2-(3,4-difluorohexan-2-yloxy)propyl]cyclohexyl]cyclohexan-1-amine has a molecular weight of 359.55 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorohexan-2-yloxy)propyl]cyclohexyl]cyclohexan-1-amine is sourced from PubChem (CID 139333277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).