2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide

C9H14ClF3N2O — CID 50989385

IUPAC2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
SMILESO=C(CCl)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C9H14ClF3N2O/c10-3-8(16)14-4-7-1-2-15(5-7)6-9(11,12)13/h7H,1-6H2,(H,14,16)
InChIKeyKHVFYCQRKUEUPY-UHFFFAOYSA-N
MW258.67 g/mol
LogP1.23
Rot. Bonds4

About 2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide

2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide (PubChem CID 50989385) has the molecular formula C9H14ClF3N2O and a molecular weight of 258.67 g/mol. Its IUPAC name is 2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
PubChem CID50989385
Molecular FormulaC9H14ClF3N2O
Molecular Weight258.67 g/mol
Exact Mass258.07
IUPAC Name2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
SMILESO=C(CCl)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C9H14ClF3N2O/c10-3-8(16)14-4-7-1-2-15(5-7)6-9(11,12)13/h7H,1-6H2,(H,14,16)
InChIKeyKHVFYCQRKUEUPY-UHFFFAOYSA-N
XLogP1.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.67
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]ethyl]acetamide
CID 60856801
6-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]hexanamide
CID 60856493
2-(prop-2-enylamino)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
CID 79285873
ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate
CID 61244678
1-cyclopropyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]methanamine
CID 60856164
(2R)-2-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854697
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 61245229
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide
CID 51090941
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 60855135
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855134
1-[(1-hydroxycyclopentyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111104052

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of 2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide (CID 50989385) is 2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for 2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide is O=C(CCl)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide?
The InChIKey is KHVFYCQRKUEUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF3N2O/c10-3-8(16)14-4-7-1-2-15(5-7)6-9(11,12)13/h7H,1-6H2,(H,14,16).
What are the key properties of 2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide?
2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 258.67 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 50989385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).