2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline

C10H11F3N2O3 — CID 82959498

IUPAC2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline
SMILESNc1cc(COCCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11F3N2O3/c11-10(12,13)3-4-18-6-7-1-2-9(15(16)17)8(14)5-7/h1-2,5H,3-4,6,14H2
InChIKeyTYOAEGDRQZRPBE-UHFFFAOYSA-N
MW264.20 g/mol
LogP2.65
Rot. Bonds5

About 2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline

2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline (PubChem CID 82959498) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is 2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline.

Molecular Properties

Compound Name2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline
PubChem CID82959498
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Name2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline
SMILESNc1cc(COCCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11F3N2O3/c11-10(12,13)3-4-18-6-7-1-2-9(15(16)17)8(14)5-7/h1-2,5H,3-4,6,14H2
InChIKeyTYOAEGDRQZRPBE-UHFFFAOYSA-N
XLogP2.65
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline
CID 112589487
5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
5-(bromomethyl)-2-nitroaniline
CID 91281437
4-(butoxymethyl)-2-nitroaniline
CID 62195712
5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline
CID 107100997
2-nitro-5-(2-phenylmethoxyethoxy)aniline
CID 21450211
[4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine
CID 66225464
5-benzyl-2-nitroaniline
CID 166873369
3-(3-amino-4-nitrophenyl)propanal
CID 59736875
4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline
CID 103405418
2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline
CID 82788543

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline?
The IUPAC name of 2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline (CID 82959498) is 2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline.
What is the SMILES notation for 2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline?
The canonical SMILES for 2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline is Nc1cc(COCCC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline?
The InChIKey is TYOAEGDRQZRPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3/c11-10(12,13)3-4-18-6-7-1-2-9(15(16)17)8(14)5-7/h1-2,5H,3-4,6,14H2.
What are the key properties of 2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline?
2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline has a molecular weight of 264.20 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline is sourced from PubChem (CID 82959498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).