4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile

C20H27BrN2 — CID 20668538

IUPAC4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile
SMILESCC(C)(Br)C1CCN(C2CCC(C#N)(c3ccccc3)CC2)C1
InChIInChI=1S/C20H27BrN2/c1-19(2,21)17-10-13-23(14-17)18-8-11-20(15-22,12-9-18)16-6-4-3-5-7-16/h3-7,17-18H,8-14H2,1-2H3
InChIKeyLCEFOMJFACGXDD-UHFFFAOYSA-N
MW375.35 g/mol
LogP4.89
Rot. Bonds3

About 4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile

4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile (PubChem CID 20668538) has the molecular formula C20H27BrN2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile
PubChem CID20668538
Molecular FormulaC20H27BrN2
Molecular Weight375.35 g/mol
Exact Mass374.14
IUPAC Name4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile
SMILESCC(C)(Br)C1CCN(C2CCC(C#N)(c3ccccc3)CC2)C1
InChIInChI=1S/C20H27BrN2/c1-19(2,21)17-10-13-23(14-17)18-8-11-20(15-22,12-9-18)16-6-4-3-5-7-16/h3-7,17-18H,8-14H2,1-2H3
InChIKeyLCEFOMJFACGXDD-UHFFFAOYSA-N
XLogP4.89
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile?
The IUPAC name of 4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile (CID 20668538) is 4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile is CC(C)(Br)C1CCN(C2CCC(C#N)(c3ccccc3)CC2)C1.
What is the InChIKey of 4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile?
The InChIKey is LCEFOMJFACGXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2/c1-19(2,21)17-10-13-23(14-17)18-8-11-20(15-22,12-9-18)16-6-4-3-5-7-16/h3-7,17-18H,8-14H2,1-2H3.
What are the key properties of 4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile?
4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile has a molecular weight of 375.35 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile is sourced from PubChem (CID 20668538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).