1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene

C10H10F3NO3 — CID 125116617

IUPAC1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
SMILESCC(C)Oc1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3NO3/c1-6(2)17-9-5-7(10(11,12)13)3-4-8(9)14(15)16/h3-6H,1-2H3
InChIKeyUYOAAOBBEMITOV-UHFFFAOYSA-N
MW249.19 g/mol
LogP3.40
Rot. Bonds3

About 1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene

1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene (PubChem CID 125116617) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is 1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
PubChem CID125116617
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
SMILESCC(C)Oc1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3NO3/c1-6(2)17-9-5-7(10(11,12)13)3-4-8(9)14(15)16/h3-6H,1-2H3
InChIKeyUYOAAOBBEMITOV-UHFFFAOYSA-N
XLogP3.40
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
4-nitro-3-propan-2-yloxybenzenesulfonamide
CID 83012857
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
1-nitro-2-prop-2-ynoxy-4-(trifluoromethyl)benzene
CID 167460006
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
2-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde
CID 157049199
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
2-(cyclopropylmethoxy)-1-nitro-4-(trifluoromethyl)benzene
CID 167459842
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene?
The IUPAC name of 1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene (CID 125116617) is 1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene is CC(C)Oc1cc(C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene?
The InChIKey is UYOAAOBBEMITOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c1-6(2)17-9-5-7(10(11,12)13)3-4-8(9)14(15)16/h3-6H,1-2H3.
What are the key properties of 1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene?
1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene has a molecular weight of 249.19 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene is sourced from PubChem (CID 125116617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).