N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine

C16H16FNO2 — CID 115916645

IUPACN-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine
SMILESCC(Cc1cccc(F)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16FNO2/c1-11(7-12-3-2-4-13(17)8-12)18-14-5-6-15-16(9-14)20-10-19-15/h2-6,8-9,11,18H,7,10H2,1H3
InChIKeyBAJKSORCJIJMEK-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.60
Rot. Bonds4

About N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine

N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine (PubChem CID 115916645) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine
PubChem CID115916645
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC NameN-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine
SMILESCC(Cc1cccc(F)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16FNO2/c1-11(7-12-3-2-4-13(17)8-12)18-14-5-6-15-16(9-14)20-10-19-15/h2-6,8-9,11,18H,7,10H2,1H3
InChIKeyBAJKSORCJIJMEK-UHFFFAOYSA-N
XLogP3.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
4-bromo-3-fluoro-N-[1-(3-fluorophenyl)propan-2-yl]aniline
CID 114829992
1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 61064519
4-tert-butyl-N-[1-(3-fluorophenyl)propan-2-yl]aniline
CID 114827952
2-[4-[1-(3-fluorophenyl)propan-2-ylamino]phenyl]acetamide
CID 115917629
4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid
CID 114828452
1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290583
3-(difluoromethoxy)-N-[1-(3-fluorophenyl)propan-2-yl]aniline
CID 114828733
2-chloro-N-[1-(3-fluorophenyl)propan-2-yl]pyridin-4-amine
CID 114830495
2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine
CID 82140472
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
1-N-[1-(3-fluorophenyl)propan-2-yl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 115921727

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine (CID 115916645) is N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine is CC(Cc1cccc(F)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine?
The InChIKey is BAJKSORCJIJMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11(7-12-3-2-4-13(17)8-12)18-14-5-6-15-16(9-14)20-10-19-15/h2-6,8-9,11,18H,7,10H2,1H3.
What are the key properties of N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine?
N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine has a molecular weight of 273.31 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 115916645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).