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

C11H10F3NO3 — CID 22501934

IUPAC4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(OCC2CC2)cc1C(F)(F)F
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)9-5-8(18-6-7-1-2-7)3-4-10(9)15(16)17/h3-5,7H,1-2,6H2
InChIKeyIBBFHQKECMSADH-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.40
Rot. Bonds4

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

4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene (PubChem CID 22501934) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
PubChem CID22501934
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(OCC2CC2)cc1C(F)(F)F
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)9-5-8(18-6-7-1-2-7)3-4-10(9)15(16)17/h3-5,7H,1-2,6H2
InChIKeyIBBFHQKECMSADH-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

2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 62348337
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
4-(cyclopropylmethoxy)-2-nitrophenol
CID 170626751
2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
CID 64536993
2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride
CID 14040428
2-(cyclopropylmethoxy)-1-nitro-4-(trifluoromethyl)benzene
CID 167459842
4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene
CID 71669511
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 69454112
4-(cyclopropylmethoxy)-1-ethenyl-2-(trifluoromethyl)benzene
CID 175665814
N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 62348983
2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene (CID 22501934) is 4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(OCC2CC2)cc1C(F)(F)F.
What is the InChIKey of 4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene?
The InChIKey is IBBFHQKECMSADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c12-11(13,14)9-5-8(18-6-7-1-2-7)3-4-10(9)15(16)17/h3-5,7H,1-2,6H2.
What are the key properties of 4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene?
4-(cyclopropylmethoxy)-1-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 4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 22501934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).