N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]formamide

C12H14ClFN2O — CID 163703506

IUPACN-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]formamide
SMILESCN1C[C@@H](NC=O)[C@H](c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H14ClFN2O/c1-16-5-9(12(6-16)15-7-17)8-2-3-10(13)11(14)4-8/h2-4,7,9,12H,5-6H2,1H3,(H,15,17)/t9-,12+/m0/s1
InChIKeyKDBNOZVBLUNTDH-JOYOIKCWSA-N
MW256.71 g/mol
LogP1.62
Rot. Bonds3

About N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]formamide

N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]formamide (PubChem CID 163703506) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]formamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]formamide
PubChem CID163703506
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC NameN-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]formamide
SMILESCN1C[C@@H](NC=O)[C@H](c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H14ClFN2O/c1-16-5-9(12(6-16)15-7-17)8-2-3-10(13)11(14)4-8/h2-4,7,9,12H,5-6H2,1H3,(H,15,17)/t9-,12+/m0/s1
InChIKeyKDBNOZVBLUNTDH-JOYOIKCWSA-N
XLogP1.62
TPSA32.34 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 ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]formamide?
The IUPAC name of N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]formamide (CID 163703506) is N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]formamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]formamide?
The canonical SMILES for N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]formamide is CN1C[C@@H](NC=O)[C@H](c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]formamide?
The InChIKey is KDBNOZVBLUNTDH-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c1-16-5-9(12(6-16)15-7-17)8-2-3-10(13)11(14)4-8/h2-4,7,9,12H,5-6H2,1H3,(H,15,17)/t9-,12+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]formamide?
N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]formamide has a molecular weight of 256.71 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]formamide is sourced from PubChem (CID 163703506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).