5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-2-amine

C13H15ClF3N — CID 81343472

IUPAC5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-2-amine
SMILESFC(F)(F)CCCNC1Cc2ccc(Cl)cc2C1
InChIInChI=1S/C13H15ClF3N/c14-11-3-2-9-7-12(8-10(9)6-11)18-5-1-4-13(15,16)17/h2-3,6,12,18H,1,4-5,7-8H2
InChIKeyRETJPBQKXALKIC-UHFFFAOYSA-N
MW277.72 g/mol
LogP3.74
Rot. Bonds4

About 5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-2-amine

5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-2-amine (PubChem CID 81343472) has the molecular formula C13H15ClF3N and a molecular weight of 277.72 g/mol. Its IUPAC name is 5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-2-amine.

Molecular Properties

Compound Name5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-2-amine
PubChem CID81343472
Molecular FormulaC13H15ClF3N
Molecular Weight277.72 g/mol
Exact Mass277.08
IUPAC Name5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-2-amine
SMILESFC(F)(F)CCCNC1Cc2ccc(Cl)cc2C1
InChIInChI=1S/C13H15ClF3N/c14-11-3-2-9-7-12(8-10(9)6-11)18-5-1-4-13(15,16)17/h2-3,6,12,18H,1,4-5,7-8H2
InChIKeyRETJPBQKXALKIC-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-2-amine?
The IUPAC name of 5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-2-amine (CID 81343472) is 5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-2-amine.
What is the SMILES notation for 5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-2-amine?
The canonical SMILES for 5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-2-amine is FC(F)(F)CCCNC1Cc2ccc(Cl)cc2C1.
What is the InChIKey of 5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-2-amine?
The InChIKey is RETJPBQKXALKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N/c14-11-3-2-9-7-12(8-10(9)6-11)18-5-1-4-13(15,16)17/h2-3,6,12,18H,1,4-5,7-8H2.
What are the key properties of 5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-2-amine?
5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-2-amine has a molecular weight of 277.72 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-2-amine is sourced from PubChem (CID 81343472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).