1-(2-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine

C17H26ClFN2 — CID 79057104

IUPAC1-(2-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine
SMILESCCC(CC)(C(N)Cc1ccc(F)cc1Cl)N1CCCC1
InChIInChI=1S/C17H26ClFN2/c1-3-17(4-2,21-9-5-6-10-21)16(20)11-13-7-8-14(19)12-15(13)18/h7-8,12,16H,3-6,9-11,20H2,1-2H3
InChIKeyKXXBQQCSPGSIAE-UHFFFAOYSA-N
MW312.86 g/mol
LogP4.00
Rot. Bonds6

About 1-(2-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine

1-(2-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine (PubChem CID 79057104) has the molecular formula C17H26ClFN2 and a molecular weight of 312.86 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine
PubChem CID79057104
Molecular FormulaC17H26ClFN2
Molecular Weight312.86 g/mol
Exact Mass312.18
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine
SMILESCCC(CC)(C(N)Cc1ccc(F)cc1Cl)N1CCCC1
InChIInChI=1S/C17H26ClFN2/c1-3-17(4-2,21-9-5-6-10-21)16(20)11-13-7-8-14(19)12-15(13)18/h7-8,12,16H,3-6,9-11,20H2,1-2H3
InChIKeyKXXBQQCSPGSIAE-UHFFFAOYSA-N
XLogP4.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dichlorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine
CID 107308802
1-(2-chloro-6-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine
CID 79060740
1-(2,4-difluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-ol
CID 79060702
1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 62600100
1-(2-chloro-5-fluorophenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 105395170
3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine
CID 79051217
1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 63890430
1-(3-chloro-2-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-amine
CID 102857722
1-(2,5-dichlorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79056042
1-(2-chloro-5-fluorophenyl)-3-methyl-3-piperidin-1-ylbutan-2-ol
CID 102618078
1-(3-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-ol
CID 103039644
2-(2-chloro-4-fluorophenyl)-1-(2-methylcyclopentyl)ethanamine
CID 107188247

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine (CID 79057104) is 1-(2-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine is CCC(CC)(C(N)Cc1ccc(F)cc1Cl)N1CCCC1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine?
The InChIKey is KXXBQQCSPGSIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN2/c1-3-17(4-2,21-9-5-6-10-21)16(20)11-13-7-8-14(19)12-15(13)18/h7-8,12,16H,3-6,9-11,20H2,1-2H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine?
1-(2-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine has a molecular weight of 312.86 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-amine is sourced from PubChem (CID 79057104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).