N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-3,5-bis(trifluoromethyl)aniline

C22H17F6NO — CID 90675822

IUPACN-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-3,5-bis(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCC2CCc3ccc4ccccc4c3O2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F6NO/c23-21(24,25)15-9-16(22(26,27)28)11-17(10-15)29-12-18-8-7-14-6-5-13-3-1-2-4-19(13)20(14)30-18/h1-6,9-11,18,29H,7-8,12H2
InChIKeyDSDWROXDKJIPCM-UHFFFAOYSA-N
MW425.37 g/mol
LogP6.68
Rot. Bonds3

About N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-3,5-bis(trifluoromethyl)aniline

N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-3,5-bis(trifluoromethyl)aniline (PubChem CID 90675822) has the molecular formula C22H17F6NO and a molecular weight of 425.37 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-3,5-bis(trifluoromethyl)aniline
PubChem CID90675822
Molecular FormulaC22H17F6NO
Molecular Weight425.37 g/mol
Exact Mass425.12
IUPAC NameN-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-3,5-bis(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCC2CCc3ccc4ccccc4c3O2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F6NO/c23-21(24,25)15-9-16(22(26,27)28)11-17(10-15)29-12-18-8-7-14-6-5-13-3-1-2-4-19(13)20(14)30-18/h1-6,9-11,18,29H,7-8,12H2
InChIKeyDSDWROXDKJIPCM-UHFFFAOYSA-N
XLogP6.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.37
LogP ≤ 56.68
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)-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-3,5-bis(trifluoromethyl)aniline (CID 90675822) is N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-3,5-bis(trifluoromethyl)aniline is FC(F)(F)c1cc(NCC2CCc3ccc4ccccc4c3O2)cc(C(F)(F)F)c1.
What is the InChIKey of N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-3,5-bis(trifluoromethyl)aniline?
The InChIKey is DSDWROXDKJIPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6NO/c23-21(24,25)15-9-16(22(26,27)28)11-17(10-15)29-12-18-8-7-14-6-5-13-3-1-2-4-19(13)20(14)30-18/h1-6,9-11,18,29H,7-8,12H2.
What are the key properties of N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-3,5-bis(trifluoromethyl)aniline?
N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-3,5-bis(trifluoromethyl)aniline has a molecular weight of 425.37 g/mol, XLogP of 6.68, 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)-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 90675822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).