1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide

C12H14ClFN2O — CID 68537453

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C12H14ClFN2O/c13-10-2-1-3-11(14)9(10)7-16-5-4-8(6-16)12(15)17/h1-3,8H,4-7H2,(H2,15,17)
InChIKeyCTZSLYXAMQRYOU-UHFFFAOYSA-N
MW256.71 g/mol
LogP1.79
Rot. Bonds3

About 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide

1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 68537453) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID68537453
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C12H14ClFN2O/c13-10-2-1-3-11(14)9(10)7-16-5-4-8(6-16)12(15)17/h1-3,8H,4-7H2,(H2,15,17)
InChIKeyCTZSLYXAMQRYOU-UHFFFAOYSA-N
XLogP1.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 25246880
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]piperidine-4-carboxamide
CID 43923255
1-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide
CID 74237935
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
1-[(2-amino-6-chlorophenyl)methyl]piperidine-3-carboxamide
CID 63745227
1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-ol
CID 24905047
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 47035132
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 45018841
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 155976184
N-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249339
(3R)-1-[(2-chloro-6-fluorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 756890
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 3148930

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide (CID 68537453) is 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide is NC(=O)C1CCN(Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is CTZSLYXAMQRYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c13-10-2-1-3-11(14)9(10)7-16-5-4-8(6-16)12(15)17/h1-3,8H,4-7H2,(H2,15,17).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide?
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 256.71 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 68537453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).