N-propylpropan-1-amine;4-(trifluoromethyl)chromen-2-one

C16H20F3NO2 — CID 87289864

IUPACN-propylpropan-1-amine;4-(trifluoromethyl)chromen-2-one
SMILESCCCNCCC.O=c1cc(C(F)(F)F)c2ccccc2o1
InChIInChI=1S/C10H5F3O2.C6H15N/c11-10(12,13)7-5-9(14)15-8-4-2-1-3-6(7)8;1-3-5-7-6-4-2/h1-5H;7H,3-6H2,1-2H3
InChIKeyTUVAXBIEFPEBIQ-UHFFFAOYSA-N
MW315.33 g/mol
LogP4.21
Rot. Bonds4

About N-propylpropan-1-amine;4-(trifluoromethyl)chromen-2-one

N-propylpropan-1-amine;4-(trifluoromethyl)chromen-2-one (PubChem CID 87289864) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-propylpropan-1-amine;4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound NameN-propylpropan-1-amine;4-(trifluoromethyl)chromen-2-one
PubChem CID87289864
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC NameN-propylpropan-1-amine;4-(trifluoromethyl)chromen-2-one
SMILESCCCNCCC.O=c1cc(C(F)(F)F)c2ccccc2o1
InChIInChI=1S/C10H5F3O2.C6H15N/c11-10(12,13)7-5-9(14)15-8-4-2-1-3-6(7)8;1-3-5-7-6-4-2/h1-5H;7H,3-6H2,1-2H3
InChIKeyTUVAXBIEFPEBIQ-UHFFFAOYSA-N
XLogP4.21
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propylpropan-1-amine;4-(trifluoromethyl)chromen-2-one?
The IUPAC name of N-propylpropan-1-amine;4-(trifluoromethyl)chromen-2-one (CID 87289864) is N-propylpropan-1-amine;4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for N-propylpropan-1-amine;4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for N-propylpropan-1-amine;4-(trifluoromethyl)chromen-2-one is CCCNCCC.O=c1cc(C(F)(F)F)c2ccccc2o1.
What is the InChIKey of N-propylpropan-1-amine;4-(trifluoromethyl)chromen-2-one?
The InChIKey is TUVAXBIEFPEBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3O2.C6H15N/c11-10(12,13)7-5-9(14)15-8-4-2-1-3-6(7)8;1-3-5-7-6-4-2/h1-5H;7H,3-6H2,1-2H3.
What are the key properties of N-propylpropan-1-amine;4-(trifluoromethyl)chromen-2-one?
N-propylpropan-1-amine;4-(trifluoromethyl)chromen-2-one has a molecular weight of 315.33 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propylpropan-1-amine;4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 87289864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).