1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene

C11H10F3NO3 — CID 10563340

IUPAC1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(OCC2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)9-5-8(15(16)17)3-4-10(9)18-6-7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyGPYPLNWKFDQKHW-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.40
Rot. Bonds4

About 1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene

1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene (PubChem CID 10563340) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
PubChem CID10563340
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(OCC2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)9-5-8(15(16)17)3-4-10(9)18-6-7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyGPYPLNWKFDQKHW-UHFFFAOYSA-N
XLogP3.40
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
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

1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
CID 125465351
4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 159628781
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 22249451
4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 22501934
2-(cyclohexylmethoxy)-5-nitroaniline
CID 62508639
2-(cyclopropylmethoxy)-1-nitro-4-(trifluoromethyl)benzene
CID 167459842
[2-(cyclobutylmethoxy)-5-nitrophenyl]methanol
CID 65458309
1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine
CID 22181168
(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid
CID 29058005
2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene
CID 43472996
2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine
CID 64573643

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene (CID 10563340) is 1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(OCC2CC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene?
The InChIKey is GPYPLNWKFDQKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c12-11(13,14)9-5-8(15(16)17)3-4-10(9)18-6-7-1-2-7/h3-5,7H,1-2,6H2.
What are the key properties of 1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene?
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene has a molecular weight of 261.20 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 10563340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).