N-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine

C28H28F3NO2 — CID 70572008

IUPACN-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine
SMILESCC1(C)C=C(c2ccc(C(F)(F)F)cc2)c2ccc(OCCNCCc3ccccc3)cc2O1
InChIInChI=1S/C28H28F3NO2/c1-27(2)19-25(21-8-10-22(11-9-21)28(29,30)31)24-13-12-23(18-26(24)34-27)33-17-16-32-15-14-20-6-4-3-5-7-20/h3-13,18-19,32H,14-17H2,1-2H3
InChIKeyMSVIBBMRLQMERP-UHFFFAOYSA-N
MW467.53 g/mol
LogP6.52
Rot. Bonds8

About N-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine

N-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine (PubChem CID 70572008) has the molecular formula C28H28F3NO2 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine
PubChem CID70572008
Molecular FormulaC28H28F3NO2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC NameN-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine
SMILESCC1(C)C=C(c2ccc(C(F)(F)F)cc2)c2ccc(OCCNCCc3ccccc3)cc2O1
InChIInChI=1S/C28H28F3NO2/c1-27(2)19-25(21-8-10-22(11-9-21)28(29,30)31)24-13-12-23(18-26(24)34-27)33-17-16-32-15-14-20-6-4-3-5-7-20/h3-13,18-19,32H,14-17H2,1-2H3
InChIKeyMSVIBBMRLQMERP-UHFFFAOYSA-N
XLogP6.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate
CID 59443090
2-phenyl-N-[(2,2,7-trimethylchromen-4-yl)methyl]ethanamine
CID 54448422
1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride
CID 20570516
N-benzyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 24754485
2-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 60733353
N-[2-(3,5-dibutoxyphenyl)ethyl]-2-phenylethanamine
CID 121299623
4-naphthalen-2-yloxy-N-(2-phenylethyl)butan-1-amine
CID 10064569
3-(4-chlorophenoxy)-N-(2-phenylethyl)propan-1-amine
CID 82097635
4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol
CID 13120386
N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid
CID 16614040
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenoxyethyl)ethanamine
CID 65446343
1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene
CID 91038022

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine?
The IUPAC name of N-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine (CID 70572008) is N-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine.
What is the SMILES notation for N-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine?
The canonical SMILES for N-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine is CC1(C)C=C(c2ccc(C(F)(F)F)cc2)c2ccc(OCCNCCc3ccccc3)cc2O1.
What is the InChIKey of N-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine?
The InChIKey is MSVIBBMRLQMERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO2/c1-27(2)19-25(21-8-10-22(11-9-21)28(29,30)31)24-13-12-23(18-26(24)34-27)33-17-16-32-15-14-20-6-4-3-5-7-20/h3-13,18-19,32H,14-17H2,1-2H3.
What are the key properties of N-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine?
N-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine has a molecular weight of 467.53 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine is sourced from PubChem (CID 70572008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).