2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone

C9H13ClF3NO2 — CID 129499275

IUPAC2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone
SMILESCOC[C@@H]1CN(C(=O)CCl)C[C@@H]1C(F)(F)F
InChIInChI=1S/C9H13ClF3NO2/c1-16-5-6-3-14(8(15)2-10)4-7(6)9(11,12)13/h6-7H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyJNWZFFQLPPIHCH-BQBZGAKWSA-N
MW259.65 g/mol
LogP1.51
Rot. Bonds3

About 2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone

2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 129499275) has the molecular formula C9H13ClF3NO2 and a molecular weight of 259.65 g/mol. Its IUPAC name is 2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone
PubChem CID129499275
Molecular FormulaC9H13ClF3NO2
Molecular Weight259.65 g/mol
Exact Mass259.06
IUPAC Name2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone
SMILESCOC[C@@H]1CN(C(=O)CCl)C[C@@H]1C(F)(F)F
InChIInChI=1S/C9H13ClF3NO2/c1-16-5-6-3-14(8(15)2-10)4-7(6)9(11,12)13/h6-7H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyJNWZFFQLPPIHCH-BQBZGAKWSA-N
XLogP1.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.65
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]acetic acid
CID 129498798
2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone
CID 129497533
3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 121202677
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 97357366
2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone
CID 121203887
(3R,4R)-4-(methoxymethyl)-1-methylpyrrolidin-3-ol
CID 140507745
1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone
CID 14331
2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 15535051
tert-butyl (3S,4R)-3-amino-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155675762
2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 121203329
2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 66564435
1-(3,4-dihydroxypyrrolidin-1-yl)-3-methoxypropan-1-one
CID 106671129

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone (CID 129499275) is 2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone is COC[C@@H]1CN(C(=O)CCl)C[C@@H]1C(F)(F)F.
What is the InChIKey of 2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is JNWZFFQLPPIHCH-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H13ClF3NO2/c1-16-5-6-3-14(8(15)2-10)4-7(6)9(11,12)13/h6-7H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of 2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 259.65 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129499275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).