N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline

C14H11BrFNO2 — CID 43583401

IUPACN-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
SMILESFc1cc(Br)ccc1NCc1cccc2c1OCO2
InChIInChI=1S/C14H11BrFNO2/c15-10-4-5-12(11(16)6-10)17-7-9-2-1-3-13-14(9)19-8-18-13/h1-6,17H,7-8H2
InChIKeySOJCNIKXNIFFDN-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.93
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline

N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline (PubChem CID 43583401) has the molecular formula C14H11BrFNO2 and a molecular weight of 324.15 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
PubChem CID43583401
Molecular FormulaC14H11BrFNO2
Molecular Weight324.15 g/mol
Exact Mass323.00
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
SMILESFc1cc(Br)ccc1NCc1cccc2c1OCO2
InChIInChI=1S/C14H11BrFNO2/c15-10-4-5-12(11(16)6-10)17-7-9-2-1-3-13-14(9)19-8-18-13/h1-6,17H,7-8H2
InChIKeySOJCNIKXNIFFDN-UHFFFAOYSA-N
XLogP3.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile
CID 82708415
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline
CID 61211536
4-bromo-N-[(2,3-difluorophenyl)methyl]-2-fluoroaniline
CID 43658804
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-fluoro-4-methylaniline
CID 43583784
2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43736621
1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine
CID 103792717
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583790
4-bromo-2-fluoro-N-(1H-indol-7-ylmethyl)aniline
CID 102909203
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 82693282
1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine
CID 61210593
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile
CID 133385416

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline (CID 43583401) is N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline is Fc1cc(Br)ccc1NCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline?
The InChIKey is SOJCNIKXNIFFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO2/c15-10-4-5-12(11(16)6-10)17-7-9-2-1-3-13-14(9)19-8-18-13/h1-6,17H,7-8H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline?
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline has a molecular weight of 324.15 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline is sourced from PubChem (CID 43583401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).