[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone

C12H14ClFN2O — CID 82878692

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
SMILESNCC1CCN(C(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C12H14ClFN2O/c13-10-5-9(1-2-11(10)14)12(17)16-4-3-8(6-15)7-16/h1-2,5,8H,3-4,6-7,15H2
InChIKeyJPAWLMMBDJNOHL-UHFFFAOYSA-N
MW256.71 g/mol
LogP1.90
Rot. Bonds2

About [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone

[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone (PubChem CID 82878692) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
PubChem CID82878692
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
SMILESNCC1CCN(C(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C12H14ClFN2O/c13-10-5-9(1-2-11(10)14)12(17)16-4-3-8(6-15)7-16/h1-2,5,8H,3-4,6-7,15H2
InChIKeyJPAWLMMBDJNOHL-UHFFFAOYSA-N
XLogP1.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82880080
2-[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]acetic acid
CID 82875827
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263
[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81284200
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 55030511
(3-amino-4-methylpiperidin-1-yl)-(3-chloro-4-fluorophenyl)methanone
CID 82879192
1-(3-chloro-4-fluorobenzoyl)-N-methylpyrrolidine-3-carboxamide
CID 91784718
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 63195172
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride
CID 119486781
N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dichlorobenzamide
CID 119483979
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81323048
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119484302

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone (CID 82878692) is [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone is NCC1CCN(C(=O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone?
The InChIKey is JPAWLMMBDJNOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c13-10-5-9(1-2-11(10)14)12(17)16-4-3-8(6-15)7-16/h1-2,5,8H,3-4,6-7,15H2.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone has a molecular weight of 256.71 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 82878692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).