4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol

C20H21BrF5NO — CID 166677161

IUPAC4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol
SMILESCC(CC(C)(C)F)NC(c1ccc(-c2cc(Br)ccc2O)c(F)c1)C(F)(F)F
InChIInChI=1S/C20H21BrF5NO/c1-11(10-19(2,3)23)27-18(20(24,25)26)12-4-6-14(16(22)8-12)15-9-13(21)5-7-17(15)28/h4-9,11,18,27-28H,10H2,1-3H3
InChIKeySRXYNYHPFGCWRN-UHFFFAOYSA-N
MW466.29 g/mol
LogP6.68
Rot. Bonds6

About 4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol

4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol (PubChem CID 166677161) has the molecular formula C20H21BrF5NO and a molecular weight of 466.29 g/mol. Its IUPAC name is 4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol
PubChem CID166677161
Molecular FormulaC20H21BrF5NO
Molecular Weight466.29 g/mol
Exact Mass465.07
IUPAC Name4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol
SMILESCC(CC(C)(C)F)NC(c1ccc(-c2cc(Br)ccc2O)c(F)c1)C(F)(F)F
InChIInChI=1S/C20H21BrF5NO/c1-11(10-19(2,3)23)27-18(20(24,25)26)12-4-6-14(16(22)8-12)15-9-13(21)5-7-17(15)28/h4-9,11,18,27-28H,10H2,1-3H3
InChIKeySRXYNYHPFGCWRN-UHFFFAOYSA-N
XLogP6.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.29
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid
CID 172792832
2-[4-(4-bromo-2-fluorophenyl)-3-fluorophenyl]propan-1-ol
CID 21406772
methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate
CID 166677304
(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
CID 57446948
methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate
CID 156807219
methyl (2S)-2-[[1-(4-bromo-3-fluorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoate
CID 156807081
[[2,2,2-trifluoro-1-[3-fluoro-4-(5-formyl-2-hydroxyphenyl)phenyl]ethyl]amino] pentanoate
CID 175785851
2-[4-(4-bromo-2-fluorophenyl)-3-fluorophenyl]propanal
CID 21406740
(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid
CID 156807250
(R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 176572846
(2S,4R)-4-amino-4-(5-bromo-2-fluorophenyl)pentan-2-ol
CID 126754947
2-(5-bromo-2-fluorophenyl)phenol
CID 83128574

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol?
The IUPAC name of 4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol (CID 166677161) is 4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol.
What is the SMILES notation for 4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol?
The canonical SMILES for 4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol is CC(CC(C)(C)F)NC(c1ccc(-c2cc(Br)ccc2O)c(F)c1)C(F)(F)F.
What is the InChIKey of 4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol?
The InChIKey is SRXYNYHPFGCWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF5NO/c1-11(10-19(2,3)23)27-18(20(24,25)26)12-4-6-14(16(22)8-12)15-9-13(21)5-7-17(15)28/h4-9,11,18,27-28H,10H2,1-3H3.
What are the key properties of 4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol?
4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol has a molecular weight of 466.29 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol is sourced from PubChem (CID 166677161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).