[3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

C17H12F5NO6 — CID 46676106

IUPAC[3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C17H12F5NO6/c1-27-13-6-11(12(23(25)26)7-14(13)29-16(18)19)15(24)28-8-9-3-2-4-10(5-9)17(20,21)22/h2-7,16H,8H2,1H3
InChIKeyXNHDLNWSAFDUTQ-UHFFFAOYSA-N
MW421.27 g/mol
LogP4.58
Rot. Bonds7

About [3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

[3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (PubChem CID 46676106) has the molecular formula C17H12F5NO6 and a molecular weight of 421.27 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
PubChem CID46676106
Molecular FormulaC17H12F5NO6
Molecular Weight421.27 g/mol
Exact Mass421.06
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C17H12F5NO6/c1-27-13-6-11(12(23(25)26)7-14(13)29-16(18)19)15(24)28-8-9-3-2-4-10(5-9)17(20,21)22/h2-7,16H,8H2,1H3
InChIKeyXNHDLNWSAFDUTQ-UHFFFAOYSA-N
XLogP4.58
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676068
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676058
(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676029
2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 37228548
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676097
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714
(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 2629993
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675924
[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407102
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675901
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407382
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407103

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (CID 46676106) is [3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is COc1cc(C(=O)OCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The InChIKey is XNHDLNWSAFDUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5NO6/c1-27-13-6-11(12(23(25)26)7-14(13)29-16(18)19)15(24)28-8-9-3-2-4-10(5-9)17(20,21)22/h2-7,16H,8H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
[3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate has a molecular weight of 421.27 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 46676106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).