N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline

C21H18F3NO — CID 90675821

IUPACN-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCC2CCc3ccc4ccccc4c3O2)cc1
InChIInChI=1S/C21H18F3NO/c22-21(23,24)16-8-10-17(11-9-16)25-13-18-12-7-15-6-5-14-3-1-2-4-19(14)20(15)26-18/h1-6,8-11,18,25H,7,12-13H2
InChIKeyZQDNPHMQILFORH-UHFFFAOYSA-N
MW357.38 g/mol
LogP5.66
Rot. Bonds3

About N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline

N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline (PubChem CID 90675821) has the molecular formula C21H18F3NO and a molecular weight of 357.38 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline
PubChem CID90675821
Molecular FormulaC21H18F3NO
Molecular Weight357.38 g/mol
Exact Mass357.13
IUPAC NameN-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCC2CCc3ccc4ccccc4c3O2)cc1
InChIInChI=1S/C21H18F3NO/c22-21(23,24)16-8-10-17(11-9-16)25-13-18-12-7-15-6-5-14-3-1-2-4-19(14)20(15)26-18/h1-6,8-11,18,25H,7,12-13H2
InChIKeyZQDNPHMQILFORH-UHFFFAOYSA-N
XLogP5.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.38
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline (CID 90675821) is N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NCC2CCc3ccc4ccccc4c3O2)cc1.
What is the InChIKey of N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline?
The InChIKey is ZQDNPHMQILFORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO/c22-21(23,24)16-8-10-17(11-9-16)25-13-18-12-7-15-6-5-14-3-1-2-4-19(14)20(15)26-18/h1-6,8-11,18,25H,7,12-13H2.
What are the key properties of N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline?
N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline has a molecular weight of 357.38 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 90675821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).