N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline

C17H18FNO2 — CID 43194906

IUPACN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline
SMILESCC(CCc1ccc2c(c1)OCO2)Nc1ccccc1F
InChIInChI=1S/C17H18FNO2/c1-12(19-15-5-3-2-4-14(15)18)6-7-13-8-9-16-17(10-13)21-11-20-16/h2-5,8-10,12,19H,6-7,11H2,1H3
InChIKeyASUUGRBPLONNGY-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.99
Rot. Bonds5

About N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline

N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline (PubChem CID 43194906) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline
PubChem CID43194906
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline
SMILESCC(CCc1ccc2c(c1)OCO2)Nc1ccccc1F
InChIInChI=1S/C17H18FNO2/c1-12(19-15-5-3-2-4-14(15)18)6-7-13-8-9-16-17(10-13)21-11-20-16/h2-5,8-10,12,19H,6-7,11H2,1H3
InChIKeyASUUGRBPLONNGY-UHFFFAOYSA-N
XLogP3.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine
CID 114828301
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414
4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine
CID 115721747
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine
CID 115890316
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865
4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine
CID 106895026
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362476
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
N'-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 119164692

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline (CID 43194906) is N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline is CC(CCc1ccc2c(c1)OCO2)Nc1ccccc1F.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline?
The InChIKey is ASUUGRBPLONNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-12(19-15-5-3-2-4-14(15)18)6-7-13-8-9-16-17(10-13)21-11-20-16/h2-5,8-10,12,19H,6-7,11H2,1H3.
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline?
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline has a molecular weight of 287.33 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline is sourced from PubChem (CID 43194906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).