1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine

C13H18ClFN2 — CID 113360661

IUPAC1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C13H18ClFN2/c1-9(16)11-4-5-17(8-11)7-10-2-3-12(14)13(15)6-10/h2-3,6,9,11H,4-5,7-8,16H2,1H3
InChIKeyLBVUJXJNZMRMOC-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.65
Rot. Bonds3

About 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine

1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine (PubChem CID 113360661) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
PubChem CID113360661
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C13H18ClFN2/c1-9(16)11-4-5-17(8-11)7-10-2-3-12(14)13(15)6-10/h2-3,6,9,11H,4-5,7-8,16H2,1H3
InChIKeyLBVUJXJNZMRMOC-UHFFFAOYSA-N
XLogP2.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 83980773
1-[1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 120843364
1-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 103975652
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]ethanamine
CID 55216872
3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine
CID 107887652
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 112630040
1-[1-[(4-cyclopropylphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103975660
(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride
CID 71741811
1-[1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]ethanamine
CID 112630094
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethanamine
CID 63596526
4-[1-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]ethyl]morpholine
CID 70705816
1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine
CID 112630186

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine (CID 113360661) is 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine is CC(N)C1CCN(Cc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine?
The InChIKey is LBVUJXJNZMRMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-9(16)11-4-5-17(8-11)7-10-2-3-12(14)13(15)6-10/h2-3,6,9,11H,4-5,7-8,16H2,1H3.
What are the key properties of 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine?
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine has a molecular weight of 256.75 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 113360661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).