1-(3,3,3-trifluoropropoxymethyl)cycloheptan-1-amine

C11H20F3NO — CID 64565707

IUPAC1-(3,3,3-trifluoropropoxymethyl)cycloheptan-1-amine
SMILESNC1(COCCC(F)(F)F)CCCCCC1
InChIInChI=1S/C11H20F3NO/c12-11(13,14)7-8-16-9-10(15)5-3-1-2-4-6-10/h1-9,15H2
InChIKeyGRRXYBVPUSNXTJ-UHFFFAOYSA-N
MW239.28 g/mol
LogP3.01
Rot. Bonds4

About 1-(3,3,3-trifluoropropoxymethyl)cycloheptan-1-amine

1-(3,3,3-trifluoropropoxymethyl)cycloheptan-1-amine (PubChem CID 64565707) has the molecular formula C11H20F3NO and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropoxymethyl)cycloheptan-1-amine.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropoxymethyl)cycloheptan-1-amine
PubChem CID64565707
Molecular FormulaC11H20F3NO
Molecular Weight239.28 g/mol
Exact Mass239.15
IUPAC Name1-(3,3,3-trifluoropropoxymethyl)cycloheptan-1-amine
SMILESNC1(COCCC(F)(F)F)CCCCCC1
InChIInChI=1S/C11H20F3NO/c12-11(13,14)7-8-16-9-10(15)5-3-1-2-4-6-10/h1-9,15H2
InChIKeyGRRXYBVPUSNXTJ-UHFFFAOYSA-N
XLogP3.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 53.01
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-(3,3,3-trifluoropropoxymethyl)cycloheptan-1-amine?
The IUPAC name of 1-(3,3,3-trifluoropropoxymethyl)cycloheptan-1-amine (CID 64565707) is 1-(3,3,3-trifluoropropoxymethyl)cycloheptan-1-amine.
What is the SMILES notation for 1-(3,3,3-trifluoropropoxymethyl)cycloheptan-1-amine?
The canonical SMILES for 1-(3,3,3-trifluoropropoxymethyl)cycloheptan-1-amine is NC1(COCCC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-(3,3,3-trifluoropropoxymethyl)cycloheptan-1-amine?
The InChIKey is GRRXYBVPUSNXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO/c12-11(13,14)7-8-16-9-10(15)5-3-1-2-4-6-10/h1-9,15H2.
What are the key properties of 1-(3,3,3-trifluoropropoxymethyl)cycloheptan-1-amine?
1-(3,3,3-trifluoropropoxymethyl)cycloheptan-1-amine has a molecular weight of 239.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropoxymethyl)cycloheptan-1-amine is sourced from PubChem (CID 64565707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).