[3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol

C9H8F3NO3 — CID 131328459

IUPAC[3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol
SMILESCc1cc(CO)cc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c1-5-2-6(4-14)3-7(13(15)16)8(5)9(10,11)12/h2-3,14H,4H2,1H3
InChIKeyURRDFKLUGVBQRR-UHFFFAOYSA-N
MW235.16 g/mol
LogP2.41
Rot. Bonds2

About [3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol

[3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol (PubChem CID 131328459) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is [3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol
PubChem CID131328459
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name[3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol
SMILESCc1cc(CO)cc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c1-5-2-6(4-14)3-7(13(15)16)8(5)9(10,11)12/h2-3,14H,4H2,1H3
InChIKeyURRDFKLUGVBQRR-UHFFFAOYSA-N
XLogP2.41
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 52.41
H-Bond Donors ≤ 51
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

[5-methyl-3-nitro-2-(trifluoromethyl)phenyl]methanol
CID 131328449
[3-methyl-4-nitro-2-(trifluoromethyl)phenyl]methanol
CID 131328456
[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]methanol
CID 131328443
[5-nitro-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 118818553
5-(hydroxymethyl)-3-nitrobenzene-1,2-diol
CID 18990374
1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene
CID 119001679
[4-nitro-2,3-bis(trifluoromethyl)phenyl]methanol
CID 119020025
[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]methanol
CID 118803499
1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene
CID 121234506
4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane
CID 161039553
[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol
CID 171002761
[2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol
CID 131328450

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol (CID 131328459) is [3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol is Cc1cc(CO)cc([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of [3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol?
The InChIKey is URRDFKLUGVBQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-5-2-6(4-14)3-7(13(15)16)8(5)9(10,11)12/h2-3,14H,4H2,1H3.
What are the key properties of [3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol?
[3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol has a molecular weight of 235.16 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 131328459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).