1-[5-(4-chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone

C14H15ClF3NO — CID 87718609

IUPAC1-[5-(4-chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2ccc(CCCCCl)cc2C1)C(F)(F)F
InChIInChI=1S/C14H15ClF3NO/c15-6-2-1-3-10-4-5-11-8-19(9-12(11)7-10)13(20)14(16,17)18/h4-5,7H,1-3,6,8-9H2
InChIKeyGADJHWZRUGHMAE-UHFFFAOYSA-N
MW305.73 g/mol
LogP3.65
Rot. Bonds4

About 1-[5-(4-chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone

1-[5-(4-chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone (PubChem CID 87718609) has the molecular formula C14H15ClF3NO and a molecular weight of 305.73 g/mol. Its IUPAC name is 1-[5-(4-chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(4-chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
PubChem CID87718609
Molecular FormulaC14H15ClF3NO
Molecular Weight305.73 g/mol
Exact Mass305.08
IUPAC Name1-[5-(4-chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2ccc(CCCCCl)cc2C1)C(F)(F)F
InChIInChI=1S/C14H15ClF3NO/c15-6-2-1-3-10-4-5-11-8-19(9-12(11)7-10)13(20)14(16,17)18/h4-5,7H,1-3,6,8-9H2
InChIKeyGADJHWZRUGHMAE-UHFFFAOYSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(2,3-dihydro-1H-isoindol-2-yl)ethan-1-one
CID 15174912
tert-butyl 5-(chloromethyl)-2,3-dihydro-1H-isoindole-2-carboxylate
CID 138991165
5-(Chloromethyl)-2-methylisoindolin-1-one
CID 135152350
4,4,4-trifluoro-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]butanamide formate
CID 124218974
1-(1,3-Dihydrobenzo[e]isoindol-2-yl)-2,2,2-trifluoroethanone
CID 21189594
1-(1,3-Dihydrobenzo[f]isoindol-2-yl)-2,2,2-trifluoroethanone
CID 21189610
2-Trifluoroacetyl-1,3-dihydro-isoindole
CID 21766494
1-[5-(2-Chloro-acetyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoro-ethanone
CID 58042801
7-(chloromethyl)-3-(trifluoroacetyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 59027953
5-(Trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid
CID 70947964
1-[7-(2-Chloro-ethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoro-ethanone
CID 86623683
N-[6-(2-chloroethyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
CID 87886270

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(4-chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone (CID 87718609) is 1-[5-(4-chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(4-chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(4-chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone is O=C(N1Cc2ccc(CCCCCl)cc2C1)C(F)(F)F.
What is the InChIKey of 1-[5-(4-chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is GADJHWZRUGHMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO/c15-6-2-1-3-10-4-5-11-8-19(9-12(11)7-10)13(20)14(16,17)18/h4-5,7H,1-3,6,8-9H2.
What are the key properties of 1-[5-(4-chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
1-[5-(4-chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 305.73 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorobutyl)-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87718609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).