5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine

C15H12ClFN2 — CID 163435201

IUPAC5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine
SMILESNC1=NCc2cc(Cc3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C15H12ClFN2/c16-14-7-12(17)3-2-10(14)5-9-1-4-13-11(6-9)8-19-15(13)18/h1-4,6-7H,5,8H2,(H2,18,19)
InChIKeyATXCTJLHACVPKY-UHFFFAOYSA-N
MW274.73 g/mol
LogP3.29
Rot. Bonds2

About 5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine

5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine (PubChem CID 163435201) has the molecular formula C15H12ClFN2 and a molecular weight of 274.73 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine
PubChem CID163435201
Molecular FormulaC15H12ClFN2
Molecular Weight274.73 g/mol
Exact Mass274.07
IUPAC Name5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine
SMILESNC1=NCc2cc(Cc3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C15H12ClFN2/c16-14-7-12(17)3-2-10(14)5-9-1-4-13-11(6-9)8-19-15(13)18/h1-4,6-7H,5,8H2,(H2,18,19)
InChIKeyATXCTJLHACVPKY-UHFFFAOYSA-N
XLogP3.29
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[(2-chlorophenyl)methyl]naphthalene-2-carboximidamide
CID 20706437
N-(3-Chloro-benzyl)-4-fluoro-benzamidine
CID 20706461
N'-[(3-chlorophenyl)methyl]naphthalene-2-carboximidamide
CID 20706466
N-(3-Chloro-benzyl)-4-trifluoromethyl-benzamidine
CID 44374627
N-(2-Chloro-benzyl)-4-trifluoromethyl-benzamidine
CID 44374660
8-Chloro-3-phenyl-3,4-dihydro-isoquinolin-1-ylamine
CID 18785879
8-Chloro-3-(4-fluoro-phenyl)-3,4-dihydro-isoquinolin-1-ylamine
CID 18785885
N-(3-Chloro-benzyl)-3-fluoro-benzamidine
CID 20706457
N'-[2-(2-chlorophenyl)ethyl]naphthalene-2-carboximidamide;hydrochloride
CID 44531350
3-[2-(4-Chlorophenyl)ethylimino]isoindol-1-amine
CID 44327930
N-(3-Chloro-benzyl)-2-fluoro-benzamidine
CID 44375002
N'-[(3-chlorophenyl)methyl]-3,4-difluorobenzenecarboximidamide
CID 20706455

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine (CID 163435201) is 5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine is NC1=NCc2cc(Cc3ccc(F)cc3Cl)ccc21.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine?
The InChIKey is ATXCTJLHACVPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2/c16-14-7-12(17)3-2-10(14)5-9-1-4-13-11(6-9)8-19-15(13)18/h1-4,6-7H,5,8H2,(H2,18,19).
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine?
5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine has a molecular weight of 274.73 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine is sourced from PubChem (CID 163435201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).