N-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine

C12H13F4NO — CID 114169070

IUPACN-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESFC(F)C(F)(F)CNC1COCc2ccccc21
InChIInChI=1S/C12H13F4NO/c13-11(14)12(15,16)7-17-10-6-18-5-8-3-1-2-4-9(8)10/h1-4,10-11,17H,5-7H2
InChIKeyBILMKPWHNLVQOG-UHFFFAOYSA-N
MW263.23 g/mol
LogP2.75
Rot. Bonds4

About N-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine

N-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 114169070) has the molecular formula C12H13F4NO and a molecular weight of 263.23 g/mol. Its IUPAC name is N-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound NameN-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine
PubChem CID114169070
Molecular FormulaC12H13F4NO
Molecular Weight263.23 g/mol
Exact Mass263.09
IUPAC NameN-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESFC(F)C(F)(F)CNC1COCc2ccccc21
InChIInChI=1S/C12H13F4NO/c13-11(14)12(15,16)7-17-10-6-18-5-8-3-1-2-4-9(8)10/h1-4,10-11,17H,5-7H2
InChIKeyBILMKPWHNLVQOG-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of N-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine (CID 114169070) is N-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for N-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for N-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine is FC(F)C(F)(F)CNC1COCc2ccccc21.
What is the InChIKey of N-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is BILMKPWHNLVQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO/c13-11(14)12(15,16)7-17-10-6-18-5-8-3-1-2-4-9(8)10/h1-4,10-11,17H,5-7H2.
What are the key properties of N-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine?
N-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 263.23 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 114169070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).