1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene

C23H23BrF6O — CID 22885734

IUPAC1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene
SMILESCC(O[C@H]1CCC[C@H](CBr)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H23BrF6O/c1-14(17-10-18(22(25,26)27)12-19(11-17)23(28,29)30)31-20-9-5-8-16(13-24)21(20)15-6-3-2-4-7-15/h2-4,6-7,10-12,14,16,20-21H,5,8-9,13H2,1H3/t14?,16-,20+,21?/m1/s1
InChIKeyITOFSABOUMESOK-XKBZUYKCSA-N
MW509.33 g/mol
LogP8.15
Rot. Bonds5

About 1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene

1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 22885734) has the molecular formula C23H23BrF6O and a molecular weight of 509.33 g/mol. Its IUPAC name is 1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID22885734
Molecular FormulaC23H23BrF6O
Molecular Weight509.33 g/mol
Exact Mass508.08
IUPAC Name1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene
SMILESCC(O[C@H]1CCC[C@H](CBr)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H23BrF6O/c1-14(17-10-18(22(25,26)27)12-19(11-17)23(28,29)30)31-20-9-5-8-16(13-24)21(20)15-6-3-2-4-7-15/h2-4,6-7,10-12,14,16,20-21H,5,8-9,13H2,1H3/t14?,16-,20+,21?/m1/s1
InChIKeyITOFSABOUMESOK-XKBZUYKCSA-N
XLogP8.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.33
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-biphenyl
CID 18546500
1-[(1-Phenylcyclohexyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 71583093
Ether, alpha-(bromomethyl)-m-cyclohexylbenzyl 2-ethylhexyl
CID 30579
(1R,4R,5R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 177654686
1-((1S,2S)-2-Phenyl-cyclohexyloxymethyl)-3,5-bis-trifluoromethyl-benzene
CID 10318912
1-(2-Methoxy-2-phenylethyl)-3-(trifluoromethyl)benzene
CID 69960652
(2S,6R)-4-bromo-2,6-bis[4-(trifluoromethyl)phenyl]oxane
CID 54578516
[(2S,3R)-3-ethoxy-1,1,1-trifluoro-3-phenylpropan-2-yl]benzene
CID 134838848
(3S,4R)-4-ethoxy-3-fluoro-4-phenyl-2,3-dihydro-1H-naphthalene
CID 154713761
(3R,4R)-4-ethoxy-3-fluoro-4-phenyl-2,3-dihydro-1H-naphthalene
CID 154713762
(3S,4R)-3-fluoro-4-phenyl-4-propan-2-yloxy-2,3-dihydro-1H-naphthalene
CID 154713763
(3R,4R)-3-fluoro-4-phenyl-4-propan-2-yloxy-2,3-dihydro-1H-naphthalene
CID 154713872

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene (CID 22885734) is 1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene is CC(O[C@H]1CCC[C@H](CBr)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is ITOFSABOUMESOK-XKBZUYKCSA-N. The full InChI is InChI=1S/C23H23BrF6O/c1-14(17-10-18(22(25,26)27)12-19(11-17)23(28,29)30)31-20-9-5-8-16(13-24)21(20)15-6-3-2-4-7-15/h2-4,6-7,10-12,14,16,20-21H,5,8-9,13H2,1H3/t14?,16-,20+,21?/m1/s1.
What are the key properties of 1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene?
1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 509.33 g/mol, XLogP of 8.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S,2S,3S)-3-(bromomethyl)-2-phenylcyclohexyl]oxyethyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 22885734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).