N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline

C14H9ClF3NO2 — CID 62809286

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline
SMILESFc1cc(F)c(F)c(NCc2cc(Cl)c3c(c2)OCO3)c1
InChIInChI=1S/C14H9ClF3NO2/c15-9-1-7(2-12-14(9)21-6-20-12)5-19-11-4-8(16)3-10(17)13(11)18/h1-4,19H,5-6H2
InChIKeyXAEDROVZIYENSY-UHFFFAOYSA-N
MW315.68 g/mol
LogP4.10
Rot. Bonds3

About N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline (PubChem CID 62809286) has the molecular formula C14H9ClF3NO2 and a molecular weight of 315.68 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline
PubChem CID62809286
Molecular FormulaC14H9ClF3NO2
Molecular Weight315.68 g/mol
Exact Mass315.03
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline
SMILESFc1cc(F)c(F)c(NCc2cc(Cl)c3c(c2)OCO3)c1
InChIInChI=1S/C14H9ClF3NO2/c15-9-1-7(2-12-14(9)21-6-20-12)5-19-11-4-8(16)3-10(17)13(11)18/h1-4,19H,5-6H2
InChIKeyXAEDROVZIYENSY-UHFFFAOYSA-N
XLogP4.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline
CID 43168236
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline
CID 43326536
4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline
CID 43721490
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline
CID 43217408
2-bromo-4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264393
2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264046
4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 43168123
4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol
CID 64782974
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
CID 107527697
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
N-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline
CID 55193721
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 107648733

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline (CID 62809286) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline is Fc1cc(F)c(F)c(NCc2cc(Cl)c3c(c2)OCO3)c1.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline?
The InChIKey is XAEDROVZIYENSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO2/c15-9-1-7(2-12-14(9)21-6-20-12)5-19-11-4-8(16)3-10(17)13(11)18/h1-4,19H,5-6H2.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline has a molecular weight of 315.68 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline is sourced from PubChem (CID 62809286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).