1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene

C14H10F3NO2 — CID 805598

IUPAC1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene
SMILESCc1ccc([N+](=O)[O-])cc1Cc1c(F)cc(F)cc1F
InChIInChI=1S/C14H10F3NO2/c1-8-2-3-11(18(19)20)4-9(8)5-12-13(16)6-10(15)7-14(12)17/h2-4,6-7H,5H2,1H3
InChIKeyJFCIWLSXDZLJAQ-UHFFFAOYSA-N
MW281.23 g/mol
LogP3.91
Rot. Bonds3

About 1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene

1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene (PubChem CID 805598) has the molecular formula C14H10F3NO2 and a molecular weight of 281.23 g/mol. Its IUPAC name is 1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene.

Molecular Properties

Compound Name1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene
PubChem CID805598
Molecular FormulaC14H10F3NO2
Molecular Weight281.23 g/mol
Exact Mass281.07
IUPAC Name1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene
SMILESCc1ccc([N+](=O)[O-])cc1Cc1c(F)cc(F)cc1F
InChIInChI=1S/C14H10F3NO2/c1-8-2-3-11(18(19)20)4-9(8)5-12-13(16)6-10(15)7-14(12)17/h2-4,6-7H,5H2,1H3
InChIKeyJFCIWLSXDZLJAQ-UHFFFAOYSA-N
XLogP3.91
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene
CID 805594
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041
1-methyl-2-(3-methylbutyl)-4-nitrobenzene
CID 142247728
CID 90126367
CID 90126367
ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene
CID 142085537
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene
CID 591404
2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene
CID 107089361
N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81306539
2-ethyl-5-nitrophenol
CID 18980077
4-methoxy-1-methyl-2-[(4-nitrophenyl)methyl]benzene
CID 173081709

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene?
The IUPAC name of 1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene (CID 805598) is 1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene.
What is the SMILES notation for 1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene?
The canonical SMILES for 1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene is Cc1ccc([N+](=O)[O-])cc1Cc1c(F)cc(F)cc1F.
What is the InChIKey of 1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene?
The InChIKey is JFCIWLSXDZLJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2/c1-8-2-3-11(18(19)20)4-9(8)5-12-13(16)6-10(15)7-14(12)17/h2-4,6-7H,5H2,1H3.
What are the key properties of 1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene?
1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene has a molecular weight of 281.23 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene is sourced from PubChem (CID 805598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).