N-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine

C13H17ClF2N2 — CID 83088385

IUPACN-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine
SMILESCCNCC1CCN(c2c(F)cc(F)cc2Cl)C1
InChIInChI=1S/C13H17ClF2N2/c1-2-17-7-9-3-4-18(8-9)13-11(14)5-10(15)6-12(13)16/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyQKPAKWZZMNWNHO-UHFFFAOYSA-N
MW274.74 g/mol
LogP3.05
Rot. Bonds4

About N-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine

N-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine (PubChem CID 83088385) has the molecular formula C13H17ClF2N2 and a molecular weight of 274.74 g/mol. Its IUPAC name is N-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine
PubChem CID83088385
Molecular FormulaC13H17ClF2N2
Molecular Weight274.74 g/mol
Exact Mass274.10
IUPAC NameN-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine
SMILESCCNCC1CCN(c2c(F)cc(F)cc2Cl)C1
InChIInChI=1S/C13H17ClF2N2/c1-2-17-7-9-3-4-18(8-9)13-11(14)5-10(15)6-12(13)16/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyQKPAKWZZMNWNHO-UHFFFAOYSA-N
XLogP3.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.74
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792830
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792763
1-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoroquinolin-4-one
CID 67836130
N-[[1-(5-bromo-2-chlorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 62914683
N-[[1-(3,5-difluorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 55081336
N-[[1-(2-chloro-5-methoxyphenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 62513267
1-[1-(4-bromo-2,6-dichlorophenyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 62512255
N-[[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]methyl]ethanamine
CID 102616382
7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 70494237
8-cyclopropyl-1-(2,4-difluorophenyl)-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19896657
N-[[1-(2,4,6-trichlorophenyl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 55081291
ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 167438441

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine (CID 83088385) is N-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine is CCNCC1CCN(c2c(F)cc(F)cc2Cl)C1.
What is the InChIKey of N-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is QKPAKWZZMNWNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2/c1-2-17-7-9-3-4-18(8-9)13-11(14)5-10(15)6-12(13)16/h5-6,9,17H,2-4,7-8H2,1H3.
What are the key properties of N-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine?
N-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine has a molecular weight of 274.74 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 83088385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).