[3-(4-bromophenyl)-5-propan-2-yloxycyclohexyl]methanol;formic acid

C17H25BrO4 — CID 172617819

IUPAC[3-(4-bromophenyl)-5-propan-2-yloxycyclohexyl]methanol;formic acid
SMILESCC(C)OC1CC(CO)CC(c2ccc(Br)cc2)C1.O=CO
InChIInChI=1S/C16H23BrO2.CH2O2/c1-11(2)19-16-8-12(10-18)7-14(9-16)13-3-5-15(17)6-4-13;2-1-3/h3-6,11-12,14,16,18H,7-10H2,1-2H3;1H,(H,2,3)
InChIKeyCGGDEVYUBSGWED-UHFFFAOYSA-N
MW373.29 g/mol
LogP3.82
Rot. Bonds4

About [3-(4-bromophenyl)-5-propan-2-yloxycyclohexyl]methanol;formic acid

[3-(4-bromophenyl)-5-propan-2-yloxycyclohexyl]methanol;formic acid (PubChem CID 172617819) has the molecular formula C17H25BrO4 and a molecular weight of 373.29 g/mol. Its IUPAC name is [3-(4-bromophenyl)-5-propan-2-yloxycyclohexyl]methanol;formic acid.

Molecular Properties

Compound Name[3-(4-bromophenyl)-5-propan-2-yloxycyclohexyl]methanol;formic acid
PubChem CID172617819
Molecular FormulaC17H25BrO4
Molecular Weight373.29 g/mol
Exact Mass372.09
IUPAC Name[3-(4-bromophenyl)-5-propan-2-yloxycyclohexyl]methanol;formic acid
SMILESCC(C)OC1CC(CO)CC(c2ccc(Br)cc2)C1.O=CO
InChIInChI=1S/C16H23BrO2.CH2O2/c1-11(2)19-16-8-12(10-18)7-14(9-16)13-3-5-15(17)6-4-13;2-1-3/h3-6,11-12,14,16,18H,7-10H2,1-2H3;1H,(H,2,3)
InChIKeyCGGDEVYUBSGWED-UHFFFAOYSA-N
XLogP3.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R)-3-(4-bromophenyl)cyclopentyl]methanol
CID 138467946
ethyl 2-[3-(4-bromophenyl)cyclobutyl]acetate
CID 135741391
4-[3-(hydroxymethyl)cyclobutyl]phenol
CID 105437523
3-(4-bromophenyl)-N-(2-methylpropyl)cyclobutan-1-amine
CID 43632689
1-(2-methylpropyl)-3-propan-2-yloxycyclobutane
CID 153444524
2-[[3-(4-bromophenyl)cyclobutyl]amino]-N-propan-2-ylacetamide
CID 43635693
3-(4-bromophenyl)-N-[(1S)-1-(4-bromophenyl)ethyl]cyclobutan-1-amine
CID 81356335
[3-(4-bromophenyl)cyclobutyl]methoxy-tert-butyl-dimethylsilane
CID 155744450
1-bromo-4-(3,3-difluorocyclobutyl)benzene;ethane
CID 167467914
3-(4-bromophenyl)-N-[(1R)-1-cycloheptylethyl]cyclobutan-1-amine
CID 81390863
1-[4-(4-bromophenyl)cyclohexyl]butan-2-amine;hydrochloride
CID 170890828
3-(4-bromophenyl)-N-[(1R)-1-cyclohexylethyl]cyclobutan-1-amine
CID 81384574

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-5-propan-2-yloxycyclohexyl]methanol;formic acid?
The IUPAC name of [3-(4-bromophenyl)-5-propan-2-yloxycyclohexyl]methanol;formic acid (CID 172617819) is [3-(4-bromophenyl)-5-propan-2-yloxycyclohexyl]methanol;formic acid.
What is the SMILES notation for [3-(4-bromophenyl)-5-propan-2-yloxycyclohexyl]methanol;formic acid?
The canonical SMILES for [3-(4-bromophenyl)-5-propan-2-yloxycyclohexyl]methanol;formic acid is CC(C)OC1CC(CO)CC(c2ccc(Br)cc2)C1.O=CO.
What is the InChIKey of [3-(4-bromophenyl)-5-propan-2-yloxycyclohexyl]methanol;formic acid?
The InChIKey is CGGDEVYUBSGWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2.CH2O2/c1-11(2)19-16-8-12(10-18)7-14(9-16)13-3-5-15(17)6-4-13;2-1-3/h3-6,11-12,14,16,18H,7-10H2,1-2H3;1H,(H,2,3).
What are the key properties of [3-(4-bromophenyl)-5-propan-2-yloxycyclohexyl]methanol;formic acid?
[3-(4-bromophenyl)-5-propan-2-yloxycyclohexyl]methanol;formic acid has a molecular weight of 373.29 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-5-propan-2-yloxycyclohexyl]methanol;formic acid is sourced from PubChem (CID 172617819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).