2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine

C43H52F8N2O2 — CID 158832301

IUPAC2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine
SMILESCOc1ccc(F)cc1C(C)(C)CC(N)(Cc1cc(C)cc(C)c1)C(F)(F)F.Cc1cc(C)cc(CC(N)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)c1
InChIInChI=1S/C22H27F4NO.C21H25F4NO/c1-14-8-15(2)10-16(9-14)12-21(27,22(24,25)26)13-20(3,4)18-11-17(23)6-7-19(18)28-5;1-13-7-14(2)9-15(8-13)11-20(26,21(23,24)25)12-19(3,4)17-10-16(22)5-6-18(17)27/h6-11H,12-13,27H2,1-5H3;5-10,27H,11-12,26H2,1-4H3
InChIKeyIXETWEVFDUSVEN-UHFFFAOYSA-N
MW780.89 g/mol
LogP10.94
Rot. Bonds11

About 2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine

2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine (PubChem CID 158832301) has the molecular formula C43H52F8N2O2 and a molecular weight of 780.89 g/mol. Its IUPAC name is 2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine.

Molecular Properties

Compound Name2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine
PubChem CID158832301
Molecular FormulaC43H52F8N2O2
Molecular Weight780.89 g/mol
Exact Mass780.39
IUPAC Name2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine
SMILESCOc1ccc(F)cc1C(C)(C)CC(N)(Cc1cc(C)cc(C)c1)C(F)(F)F.Cc1cc(C)cc(CC(N)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)c1
InChIInChI=1S/C22H27F4NO.C21H25F4NO/c1-14-8-15(2)10-16(9-14)12-21(27,22(24,25)26)13-20(3,4)18-11-17(23)6-7-19(18)28-5;1-13-7-14(2)9-15(8-13)11-20(26,21(23,24)25)12-19(3,4)17-10-16(22)5-6-18(17)27/h6-11H,12-13,27H2,1-5H3;5-10,27H,11-12,26H2,1-4H3
InChIKeyIXETWEVFDUSVEN-UHFFFAOYSA-N
XLogP10.94
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.89
LogP ≤ 510.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine with MolForge

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Related Compounds

2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10216465
2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid
CID 22284927
1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one
CID 58959952
2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10238296
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyridin-3-ylmethyl)pentan-2-ol
CID 10150368
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol
CID 10151117
(2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
CID 69415325
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol
CID 10310345
1-(3,4-dichlorophenyl)-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethylpentan-2-ol
CID 10150550
4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile
CID 10287444
2-(4-benzyl-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl)-4-fluorophenol
CID 58959924
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine?
The IUPAC name of 2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine (CID 158832301) is 2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine.
What is the SMILES notation for 2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine?
The canonical SMILES for 2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine is COc1ccc(F)cc1C(C)(C)CC(N)(Cc1cc(C)cc(C)c1)C(F)(F)F.Cc1cc(C)cc(CC(N)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)c1.
What is the InChIKey of 2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine?
The InChIKey is IXETWEVFDUSVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4NO.C21H25F4NO/c1-14-8-15(2)10-16(9-14)12-21(27,22(24,25)26)13-20(3,4)18-11-17(23)6-7-19(18)28-5;1-13-7-14(2)9-15(8-13)11-20(26,21(23,24)25)12-19(3,4)17-10-16(22)5-6-18(17)27/h6-11H,12-13,27H2,1-5H3;5-10,27H,11-12,26H2,1-4H3.
What are the key properties of 2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine?
2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine has a molecular weight of 780.89 g/mol, XLogP of 10.94, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-4-[(3,5-dimethylphenyl)methyl]-5,5,5-trifluoro-2-methylpentan-2-yl]-4-fluorophenol;2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine is sourced from PubChem (CID 158832301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).