1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C12H13ClF2N2O — CID 121416136

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)C1CC(F)CN1Cc1cccc(Cl)c1F
InChIInChI=1S/C12H13ClF2N2O/c13-9-3-1-2-7(11(9)15)5-17-6-8(14)4-10(17)12(16)18/h1-3,8,10H,4-6H2,(H2,16,18)
InChIKeyAHKQHAZTZMKDIA-UHFFFAOYSA-N
MW274.70 g/mol
LogP1.88
Rot. Bonds3

About 1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 121416136) has the molecular formula C12H13ClF2N2O and a molecular weight of 274.70 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID121416136
Molecular FormulaC12H13ClF2N2O
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)C1CC(F)CN1Cc1cccc(Cl)c1F
InChIInChI=1S/C12H13ClF2N2O/c13-9-3-1-2-7(11(9)15)5-17-6-8(14)4-10(17)12(16)18/h1-3,8,10H,4-6H2,(H2,16,18)
InChIKeyAHKQHAZTZMKDIA-UHFFFAOYSA-N
XLogP1.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 144912516
(2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 138013376
(2S,4R)-4-fluoro-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
CID 131955290
1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide
CID 90955627
1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide
CID 102855939
1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
CID 102855938
1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid
CID 114488257
1-[[3-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxamide
CID 107113264
(2S,4S)-1-[2-(2,3-dichlorophenyl)ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 128982212
2-(3-chloro-2-fluorophenyl)acetamide
CID 91291585
(2S,4R)-4-fluoro-1-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxamide
CID 120963302
methyl 4-[(3-chloro-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 103886869

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 121416136) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is NC(=O)C1CC(F)CN1Cc1cccc(Cl)c1F.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is AHKQHAZTZMKDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O/c13-9-3-1-2-7(11(9)15)5-17-6-8(14)4-10(17)12(16)18/h1-3,8,10H,4-6H2,(H2,16,18).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 274.70 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 121416136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).