4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine

C20H39F2N — CID 70997160

IUPAC4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine
SMILESCC1(F)CCCCCCCCC(NCCCCCCCF)CC1
InChIInChI=1S/C20H39F2N/c1-20(22)15-10-6-3-2-5-9-13-19(14-16-20)23-18-12-8-4-7-11-17-21/h19,23H,2-18H2,1H3
InChIKeyOMICKQUAGDMEBS-UHFFFAOYSA-N
MW331.54 g/mol
LogP6.51
Rot. Bonds8

About 4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine

4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine (PubChem CID 70997160) has the molecular formula C20H39F2N and a molecular weight of 331.54 g/mol. Its IUPAC name is 4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine.

Molecular Properties

Compound Name4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine
PubChem CID70997160
Molecular FormulaC20H39F2N
Molecular Weight331.54 g/mol
Exact Mass331.31
IUPAC Name4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine
SMILESCC1(F)CCCCCCCCC(NCCCCCCCF)CC1
InChIInChI=1S/C20H39F2N/c1-20(22)15-10-6-3-2-5-9-13-19(14-16-20)23-18-12-8-4-7-11-17-21/h19,23H,2-18H2,1H3
InChIKeyOMICKQUAGDMEBS-UHFFFAOYSA-N
XLogP6.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine?
The IUPAC name of 4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine (CID 70997160) is 4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine.
What is the SMILES notation for 4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine?
The canonical SMILES for 4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine is CC1(F)CCCCCCCCC(NCCCCCCCF)CC1.
What is the InChIKey of 4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine?
The InChIKey is OMICKQUAGDMEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39F2N/c1-20(22)15-10-6-3-2-5-9-13-19(14-16-20)23-18-12-8-4-7-11-17-21/h19,23H,2-18H2,1H3.
What are the key properties of 4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine?
4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine has a molecular weight of 331.54 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(7-fluoroheptyl)-4-methylcyclododecan-1-amine is sourced from PubChem (CID 70997160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).