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

C13H15ClF3N — CID 115518416

IUPAC2-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-1-amine
SMILESFC(F)(F)CCCNC1c2ccccc2CC1Cl
InChIInChI=1S/C13H15ClF3N/c14-11-8-9-4-1-2-5-10(9)12(11)18-7-3-6-13(15,16)17/h1-2,4-5,11-12,18H,3,6-8H2
InChIKeyLTGAQCXVXPZZGN-UHFFFAOYSA-N
MW277.72 g/mol
LogP3.82
Rot. Bonds4

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

2-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-1-amine (PubChem CID 115518416) has the molecular formula C13H15ClF3N and a molecular weight of 277.72 g/mol. Its IUPAC name is 2-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name2-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-1-amine
PubChem CID115518416
Molecular FormulaC13H15ClF3N
Molecular Weight277.72 g/mol
Exact Mass277.08
IUPAC Name2-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-1-amine
SMILESFC(F)(F)CCCNC1c2ccccc2CC1Cl
InChIInChI=1S/C13H15ClF3N/c14-11-8-9-4-1-2-5-10(9)12(11)18-7-3-6-13(15,16)17/h1-2,4-5,11-12,18H,3,6-8H2
InChIKeyLTGAQCXVXPZZGN-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 2-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-1-amine (CID 115518416) is 2-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 2-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 2-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-1-amine is FC(F)(F)CCCNC1c2ccccc2CC1Cl.
What is the InChIKey of 2-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-1-amine?
The InChIKey is LTGAQCXVXPZZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N/c14-11-8-9-4-1-2-5-10(9)12(11)18-7-3-6-13(15,16)17/h1-2,4-5,11-12,18H,3,6-8H2.
What are the key properties of 2-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-1-amine?
2-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-1-amine has a molecular weight of 277.72 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 115518416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).