4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine

C13H16F3NO2 — CID 117439882

IUPAC4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
SMILESNCCCCc1cc2c(cc1C(F)(F)F)OCCO2
InChIInChI=1S/C13H16F3NO2/c14-13(15,16)10-8-12-11(18-5-6-19-12)7-9(10)3-1-2-4-17/h7-8H,1-6,17H2
InChIKeyTWLGTSFIPIROIW-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.76
Rot. Bonds4

About 4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine

4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine (PubChem CID 117439882) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine.

Molecular Properties

Compound Name4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
PubChem CID117439882
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
SMILESNCCCCc1cc2c(cc1C(F)(F)F)OCCO2
InChIInChI=1S/C13H16F3NO2/c14-13(15,16)10-8-12-11(18-5-6-19-12)7-9(10)3-1-2-4-17/h7-8H,1-6,17H2
InChIKeyTWLGTSFIPIROIW-UHFFFAOYSA-N
XLogP2.76
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-[2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]hydroxylamine
CID 117411889
2-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanamine
CID 84703800
4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117396050
2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine
CID 117386152
4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
CID 117421949
3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine
CID 117359483
4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 70645558
1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine
CID 117463429
4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117350963
O-[2-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]hydroxylamine
CID 117391049
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439913
[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine
CID 117485431

Frequently Asked Questions

What is the IUPAC name of 4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine?
The IUPAC name of 4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine (CID 117439882) is 4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine.
What is the SMILES notation for 4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine?
The canonical SMILES for 4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine is NCCCCc1cc2c(cc1C(F)(F)F)OCCO2.
What is the InChIKey of 4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine?
The InChIKey is TWLGTSFIPIROIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c14-13(15,16)10-8-12-11(18-5-6-19-12)7-9(10)3-1-2-4-17/h7-8H,1-6,17H2.
What are the key properties of 4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine?
4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine has a molecular weight of 275.27 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine is sourced from PubChem (CID 117439882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).