1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine

C12H16ClFN2 — CID 116950939

IUPAC1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine
SMILESCNC(c1ccc(F)c(Cl)c1)C1CCCN1
InChIInChI=1S/C12H16ClFN2/c1-15-12(11-3-2-6-16-11)8-4-5-10(14)9(13)7-8/h4-5,7,11-12,15-16H,2-3,6H2,1H3
InChIKeyCQASDJGCRVPNGE-UHFFFAOYSA-N
MW242.72 g/mol
LogP2.49
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine

1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine (PubChem CID 116950939) has the molecular formula C12H16ClFN2 and a molecular weight of 242.72 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine
PubChem CID116950939
Molecular FormulaC12H16ClFN2
Molecular Weight242.72 g/mol
Exact Mass242.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine
SMILESCNC(c1ccc(F)c(Cl)c1)C1CCCN1
InChIInChI=1S/C12H16ClFN2/c1-15-12(11-3-2-6-16-11)8-4-5-10(14)9(13)7-8/h4-5,7,11-12,15-16H,2-3,6H2,1H3
InChIKeyCQASDJGCRVPNGE-UHFFFAOYSA-N
XLogP2.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-N-methyl-1-piperidin-2-ylmethanamine
CID 116951150
azepan-2-yl-(3-chloro-4-fluorophenyl)methanol
CID 81155319
N-methyl-1-(6-methylnaphthalen-2-yl)-1-pyrrolidin-2-ylmethanamine
CID 116950987
(1R)-N-methyl-1-phenyl-1-[(2S)-pyrrolidin-2-yl]methanamine
CID 132599012
N-methyl-1-(3-methylphenyl)-1-pyrrolidin-2-ylmethanamine
CID 116950968
N-methyl-1-(4-phenylphenyl)-1-pyrrolidin-2-ylmethanamine
CID 116950906
1-(3-bromo-4-methoxyphenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 116950896
1-(5-chloro-2-methoxyphenyl)-N-methyl-1-piperidin-2-ylmethanamine
CID 116951152
1-(2,4-dimethylphenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 116950884
(R)-(3,4-difluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 93183518
N-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)-1-piperidin-2-ylmethanamine
CID 116951196
1-(4-tert-butyl-2-methylphenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 116950946

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine (CID 116950939) is 1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine is CNC(c1ccc(F)c(Cl)c1)C1CCCN1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine?
The InChIKey is CQASDJGCRVPNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2/c1-15-12(11-3-2-6-16-11)8-4-5-10(14)9(13)7-8/h4-5,7,11-12,15-16H,2-3,6H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine?
1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine has a molecular weight of 242.72 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine is sourced from PubChem (CID 116950939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).