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

C48H40Br2F6O4 — CID 139037908

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.CC(C)(C#C[C@@](O)(c1ccc2ccccc2c1)C(F)(F)F)OCc1ccc(Br)cc1
InChIInChI=1S/2C24H20BrF3O2/c2*1-22(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/h2*3-12,15,29H,16H2,1-2H3/t2*23-/m11/s1
InChIKeyBUGHEVBXNQZSNT-RFAQQLIWSA-N
MW954.64 g/mol
LogP12.70
Rot. Bonds8

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 139037908) has the molecular formula C48H40Br2F6O4 and a molecular weight of 954.64 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 CID139037908
Molecular FormulaC48H40Br2F6O4
Molecular Weight954.64 g/mol
Exact Mass952.12
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.CC(C)(C#C[C@@](O)(c1ccc2ccccc2c1)C(F)(F)F)OCc1ccc(Br)cc1
InChIInChI=1S/2C24H20BrF3O2/c2*1-22(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/h2*3-12,15,29H,16H2,1-2H3/t2*23-/m11/s1
InChIKeyBUGHEVBXNQZSNT-RFAQQLIWSA-N
XLogP12.70
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.64
LogP ≤ 512.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 139037909
2-Bromo-6-[[(6-bromonaphthalen-2-yl)-[4-(3,5-difluorophenyl)cyclohexyl]methoxy]-[4-(3,5-difluorophenyl)cyclohexyl]methyl]naphthalene
CID 141361731
1-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol
CID 165056492
2-[(4-Bromophenyl)-[4-[(4-bromophenyl)-methoxy-(2,4,6-trimethylphenyl)methyl]phenyl]-methoxymethyl]-1,3,5-trimethylbenzene
CID 146167530
8,27-Dibromo-16,17,35,36-tetrakis(methoxymethyl)-9,28-bis(pent-1-ynyl)-15,18,34,37-tetrapropylnonacyclo[20.16.0.03,20.04,13.06,11.014,19.023,32.025,30.033,38]octatriaconta-1(22),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29,31,33(38),34,36-nonadecaene
CID 162419212
(2S)-5-benzhydryloxy-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol
CID 49856314
2,8-Dibromo-5-[4-bromo-3-(methoxymethyl)phenyl]-6,11,12-tris[3-(methoxymethyl)phenyl]tetracene
CID 10191426
(4-Bromophenyl)-(2-cyclohexa-1,3-dien-1-ylphenyl)-[4-(10-phenylanthracen-9-yl)phenyl]methanol
CID 88568284
(1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1-methoxy-4-methylnaphthalene;(14R,21R,38R,45R,62R,69R)-14,38,62-trimethoxy-21,45,69-trimethylnonadecacyclo[68.6.2.26,13.214,21.222,29.230,37.238,45.246,53.254,61.262,69.07,12.015,20.023,28.031,36.039,44.047,52.055,60.063,68.071,76]tetranonaconta-1(77),6(94),7,9,11,13(93),15,17,19,22(90),23,25,27,29(89),30(88),31,33,35,37(87),39,41,43,46(84),47,49,51,53(83),54(82),55,57,59,61(81),63,65,67,70(78),71,73,75,79,85,91-dotetracontaene
CID 157327720
2-Bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)naphthalene;[3-bromo-4-(hydroxymethyl)naphthalen-1-yl]methanol
CID 157805472
[6-Acetyloxy-6-(4-phenylphenyl)hexyl] acetate;1-[4-(4-bromo-2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-bromophenyl)phenyl]hexane-1,6-diol;1-[4-(2-fluorophenyl)phenyl]hexane-1,6-diol;1-[4-(4-fluorophenyl)phenyl]hexane-1,6-diol;6-pentoxy-6-(4-phenylphenyl)hexan-1-ol;bis(1-phenanthren-2-ylhexane-1,6-diol);6-(4-phenylphenyl)heptane-1,6-diol;1-(4-phenylphenyl)hexane-1,6-diol
CID 158026758
(3-Bromophenyl)-[3-(10-phenylanthracen-9-yl)phenyl]-(2-phenylphenyl)methanol;(3-bromophenyl)-[4-(10-phenylanthracen-9-yl)phenyl]-(2-phenylphenyl)methanol;(4-bromophenyl)-[4-(10-phenylanthracen-9-yl)phenyl]-(2-phenylphenyl)methanol
CID 158286741

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 139037908) 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.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 BUGHEVBXNQZSNT-RFAQQLIWSA-N. The full InChI is InChI=1S/2C24H20BrF3O2/c2*1-22(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/h2*3-12,15,29H,16H2,1-2H3/t2*23-/m11/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 954.64 g/mol, XLogP of 12.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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 139037908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).