3-(3,5-dichloro-2,4-difluorophenyl)-1-propyl-3-(trifluoromethyl)pyrrolidine

C14H14Cl2F5N — CID 123913755

IUPAC3-(3,5-dichloro-2,4-difluorophenyl)-1-propyl-3-(trifluoromethyl)pyrrolidine
SMILESCCCN1CCC(c2cc(Cl)c(F)c(Cl)c2F)(C(F)(F)F)C1
InChIInChI=1S/C14H14Cl2F5N/c1-2-4-22-5-3-13(7-22,14(19,20)21)8-6-9(15)12(18)10(16)11(8)17/h6H,2-5,7H2,1H3
InChIKeyKYVMZQSDCDGALR-UHFFFAOYSA-N
MW362.17 g/mol
LogP5.19
Rot. Bonds3

About 3-(3,5-dichloro-2,4-difluorophenyl)-1-propyl-3-(trifluoromethyl)pyrrolidine

3-(3,5-dichloro-2,4-difluorophenyl)-1-propyl-3-(trifluoromethyl)pyrrolidine (PubChem CID 123913755) has the molecular formula C14H14Cl2F5N and a molecular weight of 362.17 g/mol. Its IUPAC name is 3-(3,5-dichloro-2,4-difluorophenyl)-1-propyl-3-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name3-(3,5-dichloro-2,4-difluorophenyl)-1-propyl-3-(trifluoromethyl)pyrrolidine
PubChem CID123913755
Molecular FormulaC14H14Cl2F5N
Molecular Weight362.17 g/mol
Exact Mass361.04
IUPAC Name3-(3,5-dichloro-2,4-difluorophenyl)-1-propyl-3-(trifluoromethyl)pyrrolidine
SMILESCCCN1CCC(c2cc(Cl)c(F)c(Cl)c2F)(C(F)(F)F)C1
InChIInChI=1S/C14H14Cl2F5N/c1-2-4-22-5-3-13(7-22,14(19,20)21)8-6-9(15)12(18)10(16)11(8)17/h6H,2-5,7H2,1H3
InChIKeyKYVMZQSDCDGALR-UHFFFAOYSA-N
XLogP5.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.17
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aR)-3a-(3,5-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 53391617
1-(3-Chloro-4-fluorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 16048531
Pyrrolidine, 3-(m-chlorophenyl)-1-methyl-3-propyl-
CID 200452
1-(3-Chloro-4-fluorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane
CID 16067878
(1R,5S)-1-(3-chloro-4-fluorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane
CID 16067981
(1S,5R)-1-(3-chloro-4-fluorophenyl)-3-ethyl-3-azabicyclo[3.1.0]hexane
CID 16067982
(1R,5S)-1-(3-chloro-4-fluorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 16068260
(1S,5R)-1-(3-chloro-4-fluorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 16068261
3-(3,5-Dichlorophenyl)-3-fluoropyrrolidine
CID 25143664
(1R,5R)-1-(3-chloro-4-fluorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 57871339
(1S,5S)-1-(3-chloro-4-fluorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 57871358
3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)pyrrolidine
CID 58218880

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2,4-difluorophenyl)-1-propyl-3-(trifluoromethyl)pyrrolidine?
The IUPAC name of 3-(3,5-dichloro-2,4-difluorophenyl)-1-propyl-3-(trifluoromethyl)pyrrolidine (CID 123913755) is 3-(3,5-dichloro-2,4-difluorophenyl)-1-propyl-3-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for 3-(3,5-dichloro-2,4-difluorophenyl)-1-propyl-3-(trifluoromethyl)pyrrolidine?
The canonical SMILES for 3-(3,5-dichloro-2,4-difluorophenyl)-1-propyl-3-(trifluoromethyl)pyrrolidine is CCCN1CCC(c2cc(Cl)c(F)c(Cl)c2F)(C(F)(F)F)C1.
What is the InChIKey of 3-(3,5-dichloro-2,4-difluorophenyl)-1-propyl-3-(trifluoromethyl)pyrrolidine?
The InChIKey is KYVMZQSDCDGALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2F5N/c1-2-4-22-5-3-13(7-22,14(19,20)21)8-6-9(15)12(18)10(16)11(8)17/h6H,2-5,7H2,1H3.
What are the key properties of 3-(3,5-dichloro-2,4-difluorophenyl)-1-propyl-3-(trifluoromethyl)pyrrolidine?
3-(3,5-dichloro-2,4-difluorophenyl)-1-propyl-3-(trifluoromethyl)pyrrolidine has a molecular weight of 362.17 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-2,4-difluorophenyl)-1-propyl-3-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 123913755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).