(4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone

C14H17ClF2N2O2 — CID 82771776

IUPAC(4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
SMILESCN(C)CC1CC(O)CN1C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C14H17ClF2N2O2/c1-18(2)6-8-3-9(20)7-19(8)14(21)10-4-13(17)11(15)5-12(10)16/h4-5,8-9,20H,3,6-7H2,1-2H3
InChIKeyKQWYSQKAXLQWTJ-UHFFFAOYSA-N
MW318.75 g/mol
LogP1.76
Rot. Bonds3

About (4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone

(4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 82771776) has the molecular formula C14H17ClF2N2O2 and a molecular weight of 318.75 g/mol. Its IUPAC name is (4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID82771776
Molecular FormulaC14H17ClF2N2O2
Molecular Weight318.75 g/mol
Exact Mass318.09
IUPAC Name(4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
SMILESCN(C)CC1CC(O)CN1C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C14H17ClF2N2O2/c1-18(2)6-8-3-9(20)7-19(8)14(21)10-4-13(17)11(15)5-12(10)16/h4-5,8-9,20H,3,6-7H2,1-2H3
InChIKeyKQWYSQKAXLQWTJ-UHFFFAOYSA-N
XLogP1.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone
CID 107031692
(5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66056634
(4-bromo-2-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66051419
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 66053923
(2-amino-5-chloro-4-pyridinyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 114923950
(3-chloro-4-pyridinyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66483191
(4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 81295352
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 66054860
(5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66056446
(2-amino-3-fluoro-4-pyridinyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 105386757
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81288888
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 66053338

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone (CID 82771776) is (4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone is CN(C)CC1CC(O)CN1C(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of (4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is KQWYSQKAXLQWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2N2O2/c1-18(2)6-8-3-9(20)7-19(8)14(21)10-4-13(17)11(15)5-12(10)16/h4-5,8-9,20H,3,6-7H2,1-2H3.
What are the key properties of (4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone?
(4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 318.75 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 82771776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).