(4R,5R)-4-(2-bromophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dioxane

C17H16BrFO2 — CID 171383636

IUPAC(4R,5R)-4-(2-bromophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dioxane
SMILESFc1ccccc1C[C@@H]1COCO[C@H]1c1ccccc1Br
InChIInChI=1S/C17H16BrFO2/c18-15-7-3-2-6-14(15)17-13(10-20-11-21-17)9-12-5-1-4-8-16(12)19/h1-8,13,17H,9-11H2/t13-,17-/m1/s1
InChIKeyCBNTXCYSFYZHIP-CXAGYDPISA-N
MW351.22 g/mol
LogP4.49
Rot. Bonds3

About (4R,5R)-4-(2-bromophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dioxane

(4R,5R)-4-(2-bromophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dioxane (PubChem CID 171383636) has the molecular formula C17H16BrFO2 and a molecular weight of 351.22 g/mol. Its IUPAC name is (4R,5R)-4-(2-bromophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dioxane.

Molecular Properties

Compound Name(4R,5R)-4-(2-bromophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dioxane
PubChem CID171383636
Molecular FormulaC17H16BrFO2
Molecular Weight351.22 g/mol
Exact Mass350.03
IUPAC Name(4R,5R)-4-(2-bromophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dioxane
SMILESFc1ccccc1C[C@@H]1COCO[C@H]1c1ccccc1Br
InChIInChI=1S/C17H16BrFO2/c18-15-7-3-2-6-14(15)17-13(10-20-11-21-17)9-12-5-1-4-8-16(12)19/h1-8,13,17H,9-11H2/t13-,17-/m1/s1
InChIKeyCBNTXCYSFYZHIP-CXAGYDPISA-N
XLogP4.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Bromo-1-(diethoxymethyl)-4-fluorobenzene
CID 18357605
2-[(Z)-2-(2-bromophenyl)ethenyl]-2-phenyl-1,3-dioxolane
CID 54611351
2-(4-Bromophenyl)-5-hexyl-1,3-dioxane
CID 4370247
2-(2-Bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane
CID 131844936
(2R,4R,5R)-5-benzyl-2-phenyl-4-(trifluoromethyl)-1,3-dioxane
CID 135016834
trans-5-(2-Fluorobenzyl)-4-phenyl-1,3-dioxane
CID 171383620
3,9-Bis(2-bromophenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 1269063
4,5-Diphenyl-1,3-dioxane
CID 11075572
2-(4-Bromophenyl)-5,5-dimethyl-2-phenyl-1,3-dioxane
CID 121332457
2-Bromo-5-fluoro-[1-(methoxymethoxy)methyl]benzene
CID 11845573
2-Bromo-4,4'-difluorobenzhydryl methyl ether
CID 12319473
1-Bromo-2-[(4-fluorophenyl)-methoxymethyl]benzene
CID 12319480

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(2-bromophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dioxane?
The IUPAC name of (4R,5R)-4-(2-bromophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dioxane (CID 171383636) is (4R,5R)-4-(2-bromophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dioxane.
What is the SMILES notation for (4R,5R)-4-(2-bromophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dioxane?
The canonical SMILES for (4R,5R)-4-(2-bromophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dioxane is Fc1ccccc1C[C@@H]1COCO[C@H]1c1ccccc1Br.
What is the InChIKey of (4R,5R)-4-(2-bromophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dioxane?
The InChIKey is CBNTXCYSFYZHIP-CXAGYDPISA-N. The full InChI is InChI=1S/C17H16BrFO2/c18-15-7-3-2-6-14(15)17-13(10-20-11-21-17)9-12-5-1-4-8-16(12)19/h1-8,13,17H,9-11H2/t13-,17-/m1/s1.
What are the key properties of (4R,5R)-4-(2-bromophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dioxane?
(4R,5R)-4-(2-bromophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dioxane has a molecular weight of 351.22 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(2-bromophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dioxane is sourced from PubChem (CID 171383636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).