(3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone

C13H15BrClNO — CID 103841917

IUPAC(3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCCN1C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H15BrClNO/c1-2-10-4-3-7-16(10)13(17)9-5-6-12(15)11(14)8-9/h5-6,8,10H,2-4,7H2,1H3
InChIKeyAVRIIWSDGVEBBI-UHFFFAOYSA-N
MW316.63 g/mol
LogP4.12
Rot. Bonds2

About (3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone

(3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone (PubChem CID 103841917) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is (3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone
PubChem CID103841917
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC Name(3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCCN1C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H15BrClNO/c1-2-10-4-3-7-16(10)13(17)9-5-6-12(15)11(14)8-9/h5-6,8,10H,2-4,7H2,1H3
InChIKeyAVRIIWSDGVEBBI-UHFFFAOYSA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 79458333
(3,4-dichlorophenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 898025
3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 107997829
(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
(4-bromo-3-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 112705639
(3-bromo-4-chlorophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103841523
(2-chloro-4-pyridinyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974569
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
(5-bromo-2-chlorophenyl)-(2-ethylazepan-1-yl)methanone
CID 113441714
(3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone
CID 107990467
(3-bromo-5-chlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 107951572
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone (CID 103841917) is (3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone is CCC1CCCN1C(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of (3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The InChIKey is AVRIIWSDGVEBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c1-2-10-4-3-7-16(10)13(17)9-5-6-12(15)11(14)8-9/h5-6,8,10H,2-4,7H2,1H3.
What are the key properties of (3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
(3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone has a molecular weight of 316.63 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103841917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).