5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluoroaniline

C15H15FN2 — CID 117221486

IUPAC5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluoroaniline
SMILESNc1cc(CN2Cc3ccccc3C2)ccc1F
InChIInChI=1S/C15H15FN2/c16-14-6-5-11(7-15(14)17)8-18-9-12-3-1-2-4-13(12)10-18/h1-7H,8-10,17H2
InChIKeyKMMULFIMUXPXKV-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.92
Rot. Bonds2

About 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluoroaniline

5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluoroaniline (PubChem CID 117221486) has the molecular formula C15H15FN2 and a molecular weight of 242.30 g/mol. Its IUPAC name is 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluoroaniline.

Molecular Properties

Compound Name5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluoroaniline
PubChem CID117221486
Molecular FormulaC15H15FN2
Molecular Weight242.30 g/mol
Exact Mass242.12
IUPAC Name5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluoroaniline
SMILESNc1cc(CN2Cc3ccccc3C2)ccc1F
InChIInChI=1S/C15H15FN2/c16-14-6-5-11(7-15(14)17)8-18-9-12-3-1-2-4-13(12)10-18/h1-7H,8-10,17H2
InChIKeyKMMULFIMUXPXKV-UHFFFAOYSA-N
XLogP2.92
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline
CID 84789213
5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid
CID 107880673
[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-fluorophenyl]methanamine
CID 107878026
2-[(3-fluorophenyl)methyl]-1,3-dihydroisoindol-4-amine
CID 43370224
2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluoroaniline
CID 64769584
2-[(3,5-difluorophenyl)methyl]-1,3-dihydroisoindol-4-amine
CID 105404497
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 141472105
5-ethyl-2-fluoroaniline
CID 10630567
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline
CID 112645902
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935
[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]methanamine
CID 106785461
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluoroaniline?
The IUPAC name of 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluoroaniline (CID 117221486) is 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluoroaniline.
What is the SMILES notation for 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluoroaniline?
The canonical SMILES for 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluoroaniline is Nc1cc(CN2Cc3ccccc3C2)ccc1F.
What is the InChIKey of 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluoroaniline?
The InChIKey is KMMULFIMUXPXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2/c16-14-6-5-11(7-15(14)17)8-18-9-12-3-1-2-4-13(12)10-18/h1-7H,8-10,17H2.
What are the key properties of 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluoroaniline?
5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluoroaniline has a molecular weight of 242.30 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluoroaniline is sourced from PubChem (CID 117221486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).