1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride

C22H25ClF3NO2 — CID 20570516

IUPAC1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride
SMILESCC(Oc1ccc2c(c1)OC(C)(C)C=C2c1cccc(C(F)(F)F)c1)N(C)C.Cl
InChIInChI=1S/C22H24F3NO2.ClH/c1-14(26(4)5)27-17-9-10-18-19(13-21(2,3)28-20(18)12-17)15-7-6-8-16(11-15)22(23,24)25;/h6-14H,1-5H3;1H
InChIKeyLPYKPNJCIHRMBL-UHFFFAOYSA-N
MW427.89 g/mol
LogP6.02
Rot. Bonds4

About 1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride

1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride (PubChem CID 20570516) has the molecular formula C22H25ClF3NO2 and a molecular weight of 427.89 g/mol. Its IUPAC name is 1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride
PubChem CID20570516
Molecular FormulaC22H25ClF3NO2
Molecular Weight427.89 g/mol
Exact Mass427.15
IUPAC Name1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride
SMILESCC(Oc1ccc2c(c1)OC(C)(C)C=C2c1cccc(C(F)(F)F)c1)N(C)C.Cl
InChIInChI=1S/C22H24F3NO2.ClH/c1-14(26(4)5)27-17-9-10-18-19(13-21(2,3)28-20(18)12-17)15-7-6-8-16(11-15)22(23,24)25;/h6-14H,1-5H3;1H
InChIKeyLPYKPNJCIHRMBL-UHFFFAOYSA-N
XLogP6.02
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate
CID 59443090
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CID 140776435
N-[2-[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyethyl]-2-phenylethanamine
CID 70572008
4-(3-fluorophenyl)-2,2-dimethylchromene
CID 10634686
1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
CID 140776421
4-(difluoromethoxy)-1-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 119025174
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid
CID 122036729
8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one
CID 118706983
N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-2-amine;hydrochloride
CID 17156683
3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan
CID 50993914
5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione
CID 11717683

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride (CID 20570516) is 1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride is CC(Oc1ccc2c(c1)OC(C)(C)C=C2c1cccc(C(F)(F)F)c1)N(C)C.Cl.
What is the InChIKey of 1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride?
The InChIKey is LPYKPNJCIHRMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO2.ClH/c1-14(26(4)5)27-17-9-10-18-19(13-21(2,3)28-20(18)12-17)15-7-6-8-16(11-15)22(23,24)25;/h6-14H,1-5H3;1H.
What are the key properties of 1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride?
1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride has a molecular weight of 427.89 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chromen-7-yl]oxy-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 20570516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).