N-(2,2,2-trifluoroethoxy)heptan-3-amine

C9H18F3NO — CID 82711124

IUPACN-(2,2,2-trifluoroethoxy)heptan-3-amine
SMILESCCCCC(CC)NOCC(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-3-5-6-8(4-2)13-14-7-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyJAVVSPLGSOMJGI-UHFFFAOYSA-N
MW213.24 g/mol
LogP3.04
Rot. Bonds7

About N-(2,2,2-trifluoroethoxy)heptan-3-amine

N-(2,2,2-trifluoroethoxy)heptan-3-amine (PubChem CID 82711124) has the molecular formula C9H18F3NO and a molecular weight of 213.24 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethoxy)heptan-3-amine.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethoxy)heptan-3-amine
PubChem CID82711124
Molecular FormulaC9H18F3NO
Molecular Weight213.24 g/mol
Exact Mass213.13
IUPAC NameN-(2,2,2-trifluoroethoxy)heptan-3-amine
SMILESCCCCC(CC)NOCC(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-3-5-6-8(4-2)13-14-7-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyJAVVSPLGSOMJGI-UHFFFAOYSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethoxy)heptan-3-amine?
The IUPAC name of N-(2,2,2-trifluoroethoxy)heptan-3-amine (CID 82711124) is N-(2,2,2-trifluoroethoxy)heptan-3-amine.
What is the SMILES notation for N-(2,2,2-trifluoroethoxy)heptan-3-amine?
The canonical SMILES for N-(2,2,2-trifluoroethoxy)heptan-3-amine is CCCCC(CC)NOCC(F)(F)F.
What is the InChIKey of N-(2,2,2-trifluoroethoxy)heptan-3-amine?
The InChIKey is JAVVSPLGSOMJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO/c1-3-5-6-8(4-2)13-14-7-9(10,11)12/h8,13H,3-7H2,1-2H3.
What are the key properties of N-(2,2,2-trifluoroethoxy)heptan-3-amine?
N-(2,2,2-trifluoroethoxy)heptan-3-amine has a molecular weight of 213.24 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethoxy)heptan-3-amine is sourced from PubChem (CID 82711124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).