[2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol

C41H42F6N2O10 — CID 87623763

IUPAC[2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol
SMILESCOc1ccc(CNc2ccc(OC(F)(F)F)cc2C(O)c2cccc(OC)c2OC)c(OC)c1.COc1cccc(C(O)c2cc(OC(F)(F)F)ccc2N)c1OC
InChIInChI=1S/C25H26F3NO6.C16H16F3NO4/c1-31-16-9-8-15(22(13-16)33-3)14-29-20-11-10-17(35-25(26,27)28)12-19(20)23(30)18-6-5-7-21(32-2)24(18)34-4;1-22-13-5-3-4-10(15(13)23-2)14(21)11-8-9(6-7-12(11)20)24-16(17,18)19/h5-13,23,29-30H,14H2,1-4H3;3-8,14,21H,20H2,1-2H3
InChIKeyKOXUZBUZLFYHMM-UHFFFAOYSA-N
MW836.78 g/mol
LogP8.58
Rot. Bonds15

About [2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol

[2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol (PubChem CID 87623763) has the molecular formula C41H42F6N2O10 and a molecular weight of 836.78 g/mol. Its IUPAC name is [2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol.

Molecular Properties

Compound Name[2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol
PubChem CID87623763
Molecular FormulaC41H42F6N2O10
Molecular Weight836.78 g/mol
Exact Mass836.27
IUPAC Name[2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol
SMILESCOc1ccc(CNc2ccc(OC(F)(F)F)cc2C(O)c2cccc(OC)c2OC)c(OC)c1.COc1cccc(C(O)c2cc(OC(F)(F)F)ccc2N)c1OC
InChIInChI=1S/C25H26F3NO6.C16H16F3NO4/c1-31-16-9-8-15(22(13-16)33-3)14-29-20-11-10-17(35-25(26,27)28)12-19(20)23(30)18-6-5-7-21(32-2)24(18)34-4;1-22-13-5-3-4-10(15(13)23-2)14(21)11-8-9(6-7-12(11)20)24-16(17,18)19/h5-13,23,29-30H,14H2,1-4H3;3-8,14,21H,20H2,1-2H3
InChIKeyKOXUZBUZLFYHMM-UHFFFAOYSA-N
XLogP8.58
TPSA152.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.78
LogP ≤ 58.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
4-bromo-2-N-[(2,4-dimethoxyphenyl)methyl]benzene-1,2-diamine
CID 65342577
(2,3-dimethoxyphenyl)-(2-fluoro-3-methoxyphenyl)methanol
CID 82791266
N-[(2-aminophenyl)methyl]-2,4-dimethoxyaniline
CID 66385425
(R)-(3-amino-2-methylphenyl)-(2,4-dimethoxyphenyl)methanol
CID 100803991
[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol
CID 43743131
3-N-[(2,4-dimethoxyphenyl)methyl]benzene-1,3-diamine
CID 63363029
1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride
CID 170889486
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716456
2-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9404556
N-[4-chloro-2-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-2,2-dimethylpropanamide
CID 11728565
4-methoxy-2-[3-(trifluoromethoxy)phenyl]aniline
CID 156613139

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol?
The IUPAC name of [2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol (CID 87623763) is [2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol.
What is the SMILES notation for [2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol?
The canonical SMILES for [2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol is COc1ccc(CNc2ccc(OC(F)(F)F)cc2C(O)c2cccc(OC)c2OC)c(OC)c1.COc1cccc(C(O)c2cc(OC(F)(F)F)ccc2N)c1OC.
What is the InChIKey of [2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol?
The InChIKey is KOXUZBUZLFYHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO6.C16H16F3NO4/c1-31-16-9-8-15(22(13-16)33-3)14-29-20-11-10-17(35-25(26,27)28)12-19(20)23(30)18-6-5-7-21(32-2)24(18)34-4;1-22-13-5-3-4-10(15(13)23-2)14(21)11-8-9(6-7-12(11)20)24-16(17,18)19/h5-13,23,29-30H,14H2,1-4H3;3-8,14,21H,20H2,1-2H3.
What are the key properties of [2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol?
[2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol has a molecular weight of 836.78 g/mol, XLogP of 8.58, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(trifluoromethoxy)phenyl]-(2,3-dimethoxyphenyl)methanol;(2,3-dimethoxyphenyl)-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(trifluoromethoxy)phenyl]methanol is sourced from PubChem (CID 87623763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).