4-[4-(3,4-difluoro-2,5-dimethylhexoxy)cyclohexyl]cyclohexan-1-amine

C20H37F2NO — CID 142414476

IUPAC4-[4-(3,4-difluoro-2,5-dimethylhexoxy)cyclohexyl]cyclohexan-1-amine
SMILESCC(C)C(F)C(F)C(C)COC1CCC(C2CCC(N)CC2)CC1
InChIInChI=1S/C20H37F2NO/c1-13(2)19(21)20(22)14(3)12-24-18-10-6-16(7-11-18)15-4-8-17(23)9-5-15/h13-20H,4-12,23H2,1-3H3
InChIKeyPJRUTKAZFQWEMK-UHFFFAOYSA-N
MW345.52 g/mol
LogP5.05
Rot. Bonds7

About 4-[4-(3,4-difluoro-2,5-dimethylhexoxy)cyclohexyl]cyclohexan-1-amine

4-[4-(3,4-difluoro-2,5-dimethylhexoxy)cyclohexyl]cyclohexan-1-amine (PubChem CID 142414476) has the molecular formula C20H37F2NO and a molecular weight of 345.52 g/mol. Its IUPAC name is 4-[4-(3,4-difluoro-2,5-dimethylhexoxy)cyclohexyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[4-(3,4-difluoro-2,5-dimethylhexoxy)cyclohexyl]cyclohexan-1-amine
PubChem CID142414476
Molecular FormulaC20H37F2NO
Molecular Weight345.52 g/mol
Exact Mass345.28
IUPAC Name4-[4-(3,4-difluoro-2,5-dimethylhexoxy)cyclohexyl]cyclohexan-1-amine
SMILESCC(C)C(F)C(F)C(C)COC1CCC(C2CCC(N)CC2)CC1
InChIInChI=1S/C20H37F2NO/c1-13(2)19(21)20(22)14(3)12-24-18-10-6-16(7-11-18)15-4-8-17(23)9-5-15/h13-20H,4-12,23H2,1-3H3
InChIKeyPJRUTKAZFQWEMK-UHFFFAOYSA-N
XLogP5.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluoro-2,5-dimethylhexoxy)cyclohexyl]cyclohexan-1-amine?
The IUPAC name of 4-[4-(3,4-difluoro-2,5-dimethylhexoxy)cyclohexyl]cyclohexan-1-amine (CID 142414476) is 4-[4-(3,4-difluoro-2,5-dimethylhexoxy)cyclohexyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[4-(3,4-difluoro-2,5-dimethylhexoxy)cyclohexyl]cyclohexan-1-amine?
The canonical SMILES for 4-[4-(3,4-difluoro-2,5-dimethylhexoxy)cyclohexyl]cyclohexan-1-amine is CC(C)C(F)C(F)C(C)COC1CCC(C2CCC(N)CC2)CC1.
What is the InChIKey of 4-[4-(3,4-difluoro-2,5-dimethylhexoxy)cyclohexyl]cyclohexan-1-amine?
The InChIKey is PJRUTKAZFQWEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37F2NO/c1-13(2)19(21)20(22)14(3)12-24-18-10-6-16(7-11-18)15-4-8-17(23)9-5-15/h13-20H,4-12,23H2,1-3H3.
What are the key properties of 4-[4-(3,4-difluoro-2,5-dimethylhexoxy)cyclohexyl]cyclohexan-1-amine?
4-[4-(3,4-difluoro-2,5-dimethylhexoxy)cyclohexyl]cyclohexan-1-amine has a molecular weight of 345.52 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-difluoro-2,5-dimethylhexoxy)cyclohexyl]cyclohexan-1-amine is sourced from PubChem (CID 142414476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).