[2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol

C9H5F6NO3 — CID 134638914

IUPAC[2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol
SMILESO=[N+]([O-])c1c(CO)ccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H5F6NO3/c10-8(11,12)5-2-1-4(3-17)7(16(18)19)6(5)9(13,14)15/h1-2,17H,3H2
InChIKeyKCALCQLSGQJIMI-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.12
Rot. Bonds2

About [2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol

[2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol (PubChem CID 134638914) has the molecular formula C9H5F6NO3 and a molecular weight of 289.13 g/mol. Its IUPAC name is [2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol
PubChem CID134638914
Molecular FormulaC9H5F6NO3
Molecular Weight289.13 g/mol
Exact Mass289.02
IUPAC Name[2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol
SMILESO=[N+]([O-])c1c(CO)ccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H5F6NO3/c10-8(11,12)5-2-1-4(3-17)7(16(18)19)6(5)9(13,14)15/h1-2,17H,3H2
InChIKeyKCALCQLSGQJIMI-UHFFFAOYSA-N
XLogP3.12
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.12
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

[2-nitro-3,6-bis(trifluoromethyl)phenyl]methanol
CID 134638915
[4-nitro-2,3-bis(trifluoromethyl)phenyl]methanol
CID 119020025
2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol
CID 54531347
[2-amino-3,4-bis(trifluoromethyl)phenyl]methanol
CID 119023402
[3-methyl-4-nitro-2-(trifluoromethyl)phenyl]methanol
CID 131328456
[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol
CID 171002761
(2,4-difluoro-3-nitrophenyl)methanol
CID 118991228
(3-fluoro-2-nitrophenyl)methanol
CID 57368636
1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene
CID 131325575
[2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine
CID 171011627
(3,4-dimethyl-2-nitrophenyl)methanol
CID 130867143
1,2-dichloro-3-nitro-4-(trifluoromethyl)benzene
CID 15103062

Frequently Asked Questions

What is the IUPAC name of [2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol?
The IUPAC name of [2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol (CID 134638914) is [2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol is O=[N+]([O-])c1c(CO)ccc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of [2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol?
The InChIKey is KCALCQLSGQJIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO3/c10-8(11,12)5-2-1-4(3-17)7(16(18)19)6(5)9(13,14)15/h1-2,17H,3H2.
What are the key properties of [2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol?
[2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol has a molecular weight of 289.13 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 134638914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).