3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol

C16H23ClFNO — CID 129059515

IUPAC3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol
SMILESCC1C(CC(C)(C)CO)NCC1c1cccc(Cl)c1F
InChIInChI=1S/C16H23ClFNO/c1-10-12(11-5-4-6-13(17)15(11)18)8-19-14(10)7-16(2,3)9-20/h4-6,10,12,14,19-20H,7-9H2,1-3H3
InChIKeyPXMKSBNOZLVLJV-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.58
Rot. Bonds4

About 3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol

3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol (PubChem CID 129059515) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is 3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol
PubChem CID129059515
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC Name3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol
SMILESCC1C(CC(C)(C)CO)NCC1c1cccc(Cl)c1F
InChIInChI=1S/C16H23ClFNO/c1-10-12(11-5-4-6-13(17)15(11)18)8-19-14(10)7-16(2,3)9-20/h4-6,10,12,14,19-20H,7-9H2,1-3H3
InChIKeyPXMKSBNOZLVLJV-UHFFFAOYSA-N
XLogP3.58
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol (CID 129059515) is 3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol is CC1C(CC(C)(C)CO)NCC1c1cccc(Cl)c1F.
What is the InChIKey of 3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is PXMKSBNOZLVLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-10-12(11-5-4-6-13(17)15(11)18)8-19-14(10)7-16(2,3)9-20/h4-6,10,12,14,19-20H,7-9H2,1-3H3.
What are the key properties of 3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol?
3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 299.82 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 129059515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).