2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine

C15H12ClF3N2 — CID 43370032

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine
SMILESNc1cccc2c1CN(c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C15H12ClF3N2/c16-13-5-4-10(6-12(13)15(17,18)19)21-7-9-2-1-3-14(20)11(9)8-21/h1-6H,7-8,20H2
InChIKeyJPBNVCGUHJTUOC-UHFFFAOYSA-N
MW312.72 g/mol
LogP4.46
Rot. Bonds1

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine

2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine (PubChem CID 43370032) has the molecular formula C15H12ClF3N2 and a molecular weight of 312.72 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine
PubChem CID43370032
Molecular FormulaC15H12ClF3N2
Molecular Weight312.72 g/mol
Exact Mass312.06
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine
SMILESNc1cccc2c1CN(c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C15H12ClF3N2/c16-13-5-4-10(6-12(13)15(17,18)19)21-7-9-2-1-3-14(20)11(9)8-21/h1-6H,7-8,20H2
InChIKeyJPBNVCGUHJTUOC-UHFFFAOYSA-N
XLogP4.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 54.46
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

1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
CID 134445527
2-(4-fluoro-3-methylphenyl)-1,3-dihydroisoindol-4-amine
CID 62812209
2-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydroisoindol-4-amine
CID 43370098
1,4-bis[4-chloro-3-(trifluoromethyl)phenyl]piperazine-2,5-dione
CID 126243563
2-(5-fluoro-3-pyridinyl)-1,3-dihydroisoindol-4-amine
CID 114254655
2-(2,4-dichlorophenyl)-1,3-dihydroisoindol-4-amine
CID 43370057
2-(4-bromo-2,6-dichlorophenyl)-1,3-dihydroisoindol-4-amine
CID 43175726
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline
CID 28510065
3-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,3-benzoxazin-2-one
CID 154678653
2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2,6-naphthyridine
CID 175903775
2-(5-bromo-3-pyridinyl)-1,3-dihydroisoindol-4-amine
CID 114223014
2-quinolin-6-yl-1,3-dihydroisoindol-4-amine
CID 62634434

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine (CID 43370032) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine is Nc1cccc2c1CN(c1ccc(Cl)c(C(F)(F)F)c1)C2.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine?
The InChIKey is JPBNVCGUHJTUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2/c16-13-5-4-10(6-12(13)15(17,18)19)21-7-9-2-1-3-14(20)11(9)8-21/h1-6H,7-8,20H2.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine?
2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine has a molecular weight of 312.72 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine is sourced from PubChem (CID 43370032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).