(2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol

C24H20BrF3O2 — CID 139037909

IUPAC(2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol
SMILESCC(C)(C#C[C@@](O)(c1ccc2ccccc2c1)C(F)(F)F)OCc1ccc(Br)cc1
InChIInChI=1S/C24H20BrF3O2/c1-22(2,30-16-17-7-11-21(25)12-8-17)13-14-23(29,24(26,27)28)20-10-9-18-5-3-4-6-19(18)15-20/h3-12,15,29H,16H2,1-2H3/t23-/m1/s1
InChIKeyVWJGKRAHQMQZMR-HSZRJFAPSA-N
MW477.32 g/mol
LogP6.35
Rot. Bonds4

About (2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol

(2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol (PubChem CID 139037909) has the molecular formula C24H20BrF3O2 and a molecular weight of 477.32 g/mol. Its IUPAC name is (2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol.

Molecular Properties

Compound Name(2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol
PubChem CID139037909
Molecular FormulaC24H20BrF3O2
Molecular Weight477.32 g/mol
Exact Mass476.06
IUPAC Name(2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol
SMILESCC(C)(C#C[C@@](O)(c1ccc2ccccc2c1)C(F)(F)F)OCc1ccc(Br)cc1
InChIInChI=1S/C24H20BrF3O2/c1-22(2,30-16-17-7-11-21(25)12-8-17)13-14-23(29,24(26,27)28)20-10-9-18-5-3-4-6-19(18)15-20/h3-12,15,29H,16H2,1-2H3/t23-/m1/s1
InChIKeyVWJGKRAHQMQZMR-HSZRJFAPSA-N
XLogP6.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.32
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol
CID 139037908
2-[2,2,2-Trifluoro-1-(2-methyl-4-phenylbut-3-yn-2-yl)oxyethyl]naphthalene
CID 177851676
2-(6-Bromo-2-naphthyl)-1,1,1-trifluoropropan-2-ol
CID 66637605
1-[8-[2,6-Difluoro-4-(methoxymethyl)phenyl]naphthalen-2-yl]ethenol
CID 70228701
5-[[4-[(4-Bromophenyl)-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene
CID 118603320
2-Bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene
CID 122602713
(+/-)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydro-2H-benzo[f]isochromene (2dA)
CID 139193185
(1R)-1-(4-bromophenyl)-4-naphthalen-1-ylbut-3-yn-1-ol
CID 155931548
(2S)-5-benzhydryloxy-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol
CID 49856314
2-(4-Bromo-2-fluorophenyl)-1-naphthalen-2-ylethanol
CID 63411027
1-(4-Bromo-2-fluorophenyl)-2-naphthalen-2-ylethanol
CID 63518248
1-(4-Bromo-3-fluorophenyl)-2-naphthalen-2-ylethanol
CID 63518588

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol?
The IUPAC name of (2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol (CID 139037909) is (2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol.
What is the SMILES notation for (2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol?
The canonical SMILES for (2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol is CC(C)(C#C[C@@](O)(c1ccc2ccccc2c1)C(F)(F)F)OCc1ccc(Br)cc1.
What is the InChIKey of (2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol?
The InChIKey is VWJGKRAHQMQZMR-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H20BrF3O2/c1-22(2,30-16-17-7-11-21(25)12-8-17)13-14-23(29,24(26,27)28)20-10-9-18-5-3-4-6-19(18)15-20/h3-12,15,29H,16H2,1-2H3/t23-/m1/s1.
What are the key properties of (2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol?
(2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol has a molecular weight of 477.32 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol is sourced from PubChem (CID 139037909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).