2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol

C23H22BrClFNO3 — CID 66536557

IUPAC2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
SMILESCOc1ccc(Br)c(CNCC(O)c2ccccc2)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H22BrClFNO3/c1-29-22-10-9-19(24)18(12-27-13-21(28)15-5-3-2-4-6-15)23(22)30-14-16-7-8-17(26)11-20(16)25/h2-11,21,27-28H,12-14H2,1H3
InChIKeyZFECPUUNNTYYCF-UHFFFAOYSA-N
MW494.79 g/mol
LogP5.65
Rot. Bonds9

About 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol

2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol (PubChem CID 66536557) has the molecular formula C23H22BrClFNO3 and a molecular weight of 494.79 g/mol. Its IUPAC name is 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
PubChem CID66536557
Molecular FormulaC23H22BrClFNO3
Molecular Weight494.79 g/mol
Exact Mass493.05
IUPAC Name2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
SMILESCOc1ccc(Br)c(CNCC(O)c2ccccc2)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H22BrClFNO3/c1-29-22-10-9-19(24)18(12-27-13-21(28)15-5-3-2-4-6-15)23(22)30-14-16-7-8-17(26)11-20(16)25/h2-11,21,27-28H,12-14H2,1H3
InChIKeyZFECPUUNNTYYCF-UHFFFAOYSA-N
XLogP5.65
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.79
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 29187906
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66536519
2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536561
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine
CID 66536578
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66538490
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66536488
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(2-methoxyphenyl)methanamine
CID 66535915
(1S)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 51988676
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66544149
(1S)-2-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol
CID 51989098
2-[(2-chloro-4-fluorophenyl)methylamino]-1-phenylethanol
CID 43393572
3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66538549

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol?
The IUPAC name of 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol (CID 66536557) is 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol.
What is the SMILES notation for 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol?
The canonical SMILES for 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol is COc1ccc(Br)c(CNCC(O)c2ccccc2)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol?
The InChIKey is ZFECPUUNNTYYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClFNO3/c1-29-22-10-9-19(24)18(12-27-13-21(28)15-5-3-2-4-6-15)23(22)30-14-16-7-8-17(26)11-20(16)25/h2-11,21,27-28H,12-14H2,1H3.
What are the key properties of 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol?
2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol has a molecular weight of 494.79 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol is sourced from PubChem (CID 66536557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).