2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine

C26H42F3N — CID 142802718

IUPAC2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine
SMILESCC1=C(CCCNC2C(F)=CCCC2F)C(C2CCC(F)CC2C)CC(C(C)C)C1
InChIInChI=1S/C26H42F3N/c1-16(2)19-13-17(3)21(23(15-19)22-11-10-20(27)14-18(22)4)7-6-12-30-26-24(28)8-5-9-25(26)29/h8,16,18-20,22-23,25-26,30H,5-7,9-15H2,1-4H3
InChIKeyJKPFNDVBXBZWGQ-UHFFFAOYSA-N
MW425.62 g/mol
LogP7.48
Rot. Bonds7

About 2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine

2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine (PubChem CID 142802718) has the molecular formula C26H42F3N and a molecular weight of 425.62 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine
PubChem CID142802718
Molecular FormulaC26H42F3N
Molecular Weight425.62 g/mol
Exact Mass425.33
IUPAC Name2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine
SMILESCC1=C(CCCNC2C(F)=CCCC2F)C(C2CCC(F)CC2C)CC(C(C)C)C1
InChIInChI=1S/C26H42F3N/c1-16(2)19-13-17(3)21(23(15-19)22-11-10-20(27)14-18(22)4)7-6-12-30-26-24(28)8-5-9-25(26)29/h8,16,18-20,22-23,25-26,30H,5-7,9-15H2,1-4H3
InChIKeyJKPFNDVBXBZWGQ-UHFFFAOYSA-N
XLogP7.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine?
The IUPAC name of 2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine (CID 142802718) is 2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine.
What is the SMILES notation for 2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine?
The canonical SMILES for 2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine is CC1=C(CCCNC2C(F)=CCCC2F)C(C2CCC(F)CC2C)CC(C(C)C)C1.
What is the InChIKey of 2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine?
The InChIKey is JKPFNDVBXBZWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42F3N/c1-16(2)19-13-17(3)21(23(15-19)22-11-10-20(27)14-18(22)4)7-6-12-30-26-24(28)8-5-9-25(26)29/h8,16,18-20,22-23,25-26,30H,5-7,9-15H2,1-4H3.
What are the key properties of 2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine?
2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine has a molecular weight of 425.62 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine is sourced from PubChem (CID 142802718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).