1-chloro-4-(difluoromethyl)pyrrolidin-3-ol

C5H8ClF2NO — CID 118565163

IUPAC1-chloro-4-(difluoromethyl)pyrrolidin-3-ol
SMILESOC1CN(Cl)CC1C(F)F
InChIInChI=1S/C5H8ClF2NO/c6-9-1-3(5(7)8)4(10)2-9/h3-5,10H,1-2H2
InChIKeyNWJSMURDPGXDTC-UHFFFAOYSA-N
MW171.57 g/mol
LogP0.70
Rot. Bonds1

About 1-chloro-4-(difluoromethyl)pyrrolidin-3-ol

1-chloro-4-(difluoromethyl)pyrrolidin-3-ol (PubChem CID 118565163) has the molecular formula C5H8ClF2NO and a molecular weight of 171.57 g/mol. Its IUPAC name is 1-chloro-4-(difluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-chloro-4-(difluoromethyl)pyrrolidin-3-ol
PubChem CID118565163
Molecular FormulaC5H8ClF2NO
Molecular Weight171.57 g/mol
Exact Mass171.03
IUPAC Name1-chloro-4-(difluoromethyl)pyrrolidin-3-ol
SMILESOC1CN(Cl)CC1C(F)F
InChIInChI=1S/C5H8ClF2NO/c6-9-1-3(5(7)8)4(10)2-9/h3-5,10H,1-2H2
InChIKeyNWJSMURDPGXDTC-UHFFFAOYSA-N
XLogP0.70
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.57
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(difluoromethyl)pyrrolidin-3-ol?
The IUPAC name of 1-chloro-4-(difluoromethyl)pyrrolidin-3-ol (CID 118565163) is 1-chloro-4-(difluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-chloro-4-(difluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-chloro-4-(difluoromethyl)pyrrolidin-3-ol is OC1CN(Cl)CC1C(F)F.
What is the InChIKey of 1-chloro-4-(difluoromethyl)pyrrolidin-3-ol?
The InChIKey is NWJSMURDPGXDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClF2NO/c6-9-1-3(5(7)8)4(10)2-9/h3-5,10H,1-2H2.
What are the key properties of 1-chloro-4-(difluoromethyl)pyrrolidin-3-ol?
1-chloro-4-(difluoromethyl)pyrrolidin-3-ol has a molecular weight of 171.57 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(difluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 118565163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).