[1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol

C15H21BrClNO — CID 106664028

IUPAC[1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol
SMILESCC1CC(C)(C)CC1(CO)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H21BrClNO/c1-10-7-14(2,3)8-15(10,9-19)18-11-4-5-13(17)12(16)6-11/h4-6,10,18-19H,7-9H2,1-3H3
InChIKeyQWPCJOWIMNXRPY-UHFFFAOYSA-N
MW346.70 g/mol
LogP4.70
Rot. Bonds3

About [1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol

[1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol (PubChem CID 106664028) has the molecular formula C15H21BrClNO and a molecular weight of 346.70 g/mol. Its IUPAC name is [1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol.

Molecular Properties

Compound Name[1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol
PubChem CID106664028
Molecular FormulaC15H21BrClNO
Molecular Weight346.70 g/mol
Exact Mass345.05
IUPAC Name[1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol
SMILESCC1CC(C)(C)CC1(CO)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H21BrClNO/c1-10-7-14(2,3)8-15(10,9-19)18-11-4-5-13(17)12(16)6-11/h4-6,10,18-19H,7-9H2,1-3H3
InChIKeyQWPCJOWIMNXRPY-UHFFFAOYSA-N
XLogP4.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol?
The IUPAC name of [1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol (CID 106664028) is [1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol.
What is the SMILES notation for [1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol?
The canonical SMILES for [1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol is CC1CC(C)(C)CC1(CO)Nc1ccc(Cl)c(Br)c1.
What is the InChIKey of [1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol?
The InChIKey is QWPCJOWIMNXRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO/c1-10-7-14(2,3)8-15(10,9-19)18-11-4-5-13(17)12(16)6-11/h4-6,10,18-19H,7-9H2,1-3H3.
What are the key properties of [1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol?
[1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol has a molecular weight of 346.70 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-4-chloroanilino)-2,4,4-trimethylcyclopentyl]methanol is sourced from PubChem (CID 106664028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).