1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene

C11H10F3NO3 — CID 177399806

IUPAC1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene
SMILESCOc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO3/c1-18-7-4-2-6(3-5-7)8-9(11(12,13)14)10(8)15(16)17/h2-5,8-10H,1H3/t8-,9+,10+/m1/s1
InChIKeyLVZJLVONMPQUMQ-UTLUCORTSA-N
MW261.20 g/mol
LogP2.62
Rot. Bonds3

About 1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene

1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene (PubChem CID 177399806) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene
PubChem CID177399806
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene
SMILESCOc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO3/c1-18-7-4-2-6(3-5-7)8-9(11(12,13)14)10(8)15(16)17/h2-5,8-10H,1H3/t8-,9+,10+/m1/s1
InChIKeyLVZJLVONMPQUMQ-UTLUCORTSA-N
XLogP2.62
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.62
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

3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
CID 86240008
(1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
CID 101456272
(1R,2S,3R,4R,5S)-3-(4-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol
CID 101456273
(3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol
CID 71712627
methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 102319428
2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 2870060
1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168610
(4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile
CID 102392328
tert-butyl (1R,2R,3R,4S,5R,6S)-2-[(4-fluorophenyl)methyl]-1-hydroxy-3,5-bis(4-methoxyphenyl)-4,6-dinitrocyclohexane-1-carboxylate
CID 177419476
(3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol
CID 101493454
3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one
CID 67249684
ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate
CID 53259142

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene?
The IUPAC name of 1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene (CID 177399806) is 1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene.
What is the SMILES notation for 1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene?
The canonical SMILES for 1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene is COc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@H]2C(F)(F)F)cc1.
What is the InChIKey of 1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene?
The InChIKey is LVZJLVONMPQUMQ-UTLUCORTSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-18-7-4-2-6(3-5-7)8-9(11(12,13)14)10(8)15(16)17/h2-5,8-10H,1H3/t8-,9+,10+/m1/s1.
What are the key properties of 1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene?
1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene has a molecular weight of 261.20 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene is sourced from PubChem (CID 177399806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).