N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline

C16H13F3N2O4 — CID 3934566

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC1COc2ccccc2O1
InChIInChI=1S/C16H13F3N2O4/c17-16(18,19)10-5-6-12(13(7-10)21(22)23)20-8-11-9-24-14-3-1-2-4-15(14)25-11/h1-7,11,20H,8-9H2
InChIKeyPIFPKCKYJMXWDC-UHFFFAOYSA-N
MW354.28 g/mol
LogP3.87
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 3934566) has the molecular formula C16H13F3N2O4 and a molecular weight of 354.28 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
PubChem CID3934566
Molecular FormulaC16H13F3N2O4
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC1COc2ccccc2O1
InChIInChI=1S/C16H13F3N2O4/c17-16(18,19)10-5-6-12(13(7-10)21(22)23)20-8-11-9-24-14-3-1-2-4-15(14)25-11/h1-7,11,20H,8-9H2
InChIKeyPIFPKCKYJMXWDC-UHFFFAOYSA-N
XLogP3.87
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline
CID 7858688
4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide
CID 7776848
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-nitrobenzonitrile
CID 7776835
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-nitroanilino)propanamide
CID 51537803
N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55405938
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 75415547
4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42920163
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 6976625
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
2-nitro-N-(2,2,3,3-tetrafluoropropyl)-4-(trifluoromethyl)aniline
CID 106293843
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7432529
2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 3783366

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline (CID 3934566) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is PIFPKCKYJMXWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O4/c17-16(18,19)10-5-6-12(13(7-10)21(22)23)20-8-11-9-24-14-3-1-2-4-15(14)25-11/h1-7,11,20H,8-9H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 354.28 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 3934566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).