7,7-dimethoxy-7-[4-(trifluoromethyl)phenyl]heptan-1-amine

C16H24F3NO2 — CID 59799433

IUPAC7,7-dimethoxy-7-[4-(trifluoromethyl)phenyl]heptan-1-amine
SMILESCOC(CCCCCCN)(OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H24F3NO2/c1-21-15(22-2,11-5-3-4-6-12-20)13-7-9-14(10-8-13)16(17,18)19/h7-10H,3-6,11-12,20H2,1-2H3
InChIKeyMTLNBIXPEXQYSG-UHFFFAOYSA-N
MW319.37 g/mol
LogP4.06
Rot. Bonds9

About 7,7-dimethoxy-7-[4-(trifluoromethyl)phenyl]heptan-1-amine

7,7-dimethoxy-7-[4-(trifluoromethyl)phenyl]heptan-1-amine (PubChem CID 59799433) has the molecular formula C16H24F3NO2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 7,7-dimethoxy-7-[4-(trifluoromethyl)phenyl]heptan-1-amine.

Molecular Properties

Compound Name7,7-dimethoxy-7-[4-(trifluoromethyl)phenyl]heptan-1-amine
PubChem CID59799433
Molecular FormulaC16H24F3NO2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Name7,7-dimethoxy-7-[4-(trifluoromethyl)phenyl]heptan-1-amine
SMILESCOC(CCCCCCN)(OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H24F3NO2/c1-21-15(22-2,11-5-3-4-6-12-20)13-7-9-14(10-8-13)16(17,18)19/h7-10H,3-6,11-12,20H2,1-2H3
InChIKeyMTLNBIXPEXQYSG-UHFFFAOYSA-N
XLogP4.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethoxy-7-[4-(trifluoromethyl)phenyl]heptan-1-amine?
The IUPAC name of 7,7-dimethoxy-7-[4-(trifluoromethyl)phenyl]heptan-1-amine (CID 59799433) is 7,7-dimethoxy-7-[4-(trifluoromethyl)phenyl]heptan-1-amine.
What is the SMILES notation for 7,7-dimethoxy-7-[4-(trifluoromethyl)phenyl]heptan-1-amine?
The canonical SMILES for 7,7-dimethoxy-7-[4-(trifluoromethyl)phenyl]heptan-1-amine is COC(CCCCCCN)(OC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7,7-dimethoxy-7-[4-(trifluoromethyl)phenyl]heptan-1-amine?
The InChIKey is MTLNBIXPEXQYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO2/c1-21-15(22-2,11-5-3-4-6-12-20)13-7-9-14(10-8-13)16(17,18)19/h7-10H,3-6,11-12,20H2,1-2H3.
What are the key properties of 7,7-dimethoxy-7-[4-(trifluoromethyl)phenyl]heptan-1-amine?
7,7-dimethoxy-7-[4-(trifluoromethyl)phenyl]heptan-1-amine has a molecular weight of 319.37 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethoxy-7-[4-(trifluoromethyl)phenyl]heptan-1-amine is sourced from PubChem (CID 59799433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).