3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one

C9H13ClF3NO2 — CID 129498760

IUPAC3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
SMILESCO[C@@]1(C(F)(F)F)CCN(C(=O)CCCl)C1
InChIInChI=1S/C9H13ClF3NO2/c1-16-8(9(11,12)13)3-5-14(6-8)7(15)2-4-10/h2-6H2,1H3/t8-/m0/s1
InChIKeyIOWDGVXBZMMLRM-QMMMGPOBSA-N
MW259.65 g/mol
LogP1.80
Rot. Bonds3

About 3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one

3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 129498760) has the molecular formula C9H13ClF3NO2 and a molecular weight of 259.65 g/mol. Its IUPAC name is 3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID129498760
Molecular FormulaC9H13ClF3NO2
Molecular Weight259.65 g/mol
Exact Mass259.06
IUPAC Name3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
SMILESCO[C@@]1(C(F)(F)F)CCN(C(=O)CCCl)C1
InChIInChI=1S/C9H13ClF3NO2/c1-16-8(9(11,12)13)3-5-14(6-8)7(15)2-4-10/h2-6H2,1H3/t8-/m0/s1
InChIKeyIOWDGVXBZMMLRM-QMMMGPOBSA-N
XLogP1.80
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 ≤ 51.80
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-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 121203329
1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 155953063
3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one
CID 121203165
1-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-2,2-dimethylpropan-1-one
CID 137444491
methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate
CID 61042593
3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
CID 108567622
ethanimidoyl 4-methoxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 177326086
5-chloro-1-(3-methoxy-3-methylpiperidin-1-yl)pentan-1-one
CID 107390996
1-(4-tert-butyl-4-methoxypiperidin-1-yl)-2-hydroxyethanone
CID 166827927
1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710680
3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 119333364
3-chloro-1-(4-methoxypiperidin-1-yl)propan-1-one
CID 43373029

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one (CID 129498760) is 3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one is CO[C@@]1(C(F)(F)F)CCN(C(=O)CCCl)C1.
What is the InChIKey of 3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is IOWDGVXBZMMLRM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13ClF3NO2/c1-16-8(9(11,12)13)3-5-14(6-8)7(15)2-4-10/h2-6H2,1H3/t8-/m0/s1.
What are the key properties of 3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one?
3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 259.65 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129498760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).