3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol

C9H5ClF6O — CID 134639229

IUPAC3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)cc(CCl)c1C(F)(F)F
InChIInChI=1S/C9H5ClF6O/c10-3-4-1-5(8(11,12)13)2-6(17)7(4)9(14,15)16/h1-2,17H,3H2
InChIKeyPMFKMCSEULEWOS-UHFFFAOYSA-N
MW278.58 g/mol
LogP4.17
Rot. Bonds1

About 3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol

3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol (PubChem CID 134639229) has the molecular formula C9H5ClF6O and a molecular weight of 278.58 g/mol. Its IUPAC name is 3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol
PubChem CID134639229
Molecular FormulaC9H5ClF6O
Molecular Weight278.58 g/mol
Exact Mass277.99
IUPAC Name3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)cc(CCl)c1C(F)(F)F
InChIInChI=1S/C9H5ClF6O/c10-3-4-1-5(8(11,12)13)2-6(17)7(4)9(14,15)16/h1-2,17H,3H2
InChIKeyPMFKMCSEULEWOS-UHFFFAOYSA-N
XLogP4.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-chloro-2,5-bis(trifluoromethyl)phenyl]methanol
CID 119020777
3-chloro-2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenol
CID 84708305
1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene
CID 135742809
3-chloro-5-(chloromethyl)-4-(trifluoromethyl)aniline
CID 131054577
2,3-dimethyl-5-(trifluoromethyl)phenol
CID 130769403
2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenol
CID 84690065
1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene
CID 134623535
2-[3-bromo-2,5-bis(trifluoromethyl)phenyl]acetic acid
CID 119014997
2-(hydroxymethyl)-4,6-bis(trifluoromethyl)phenol
CID 134638836
1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene
CID 135742827
3-bromo-5-(trifluoromethyl)benzene-1,2-diol
CID 59643037
2,3-diamino-5-(trifluoromethyl)phenol
CID 142974486

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol?
The IUPAC name of 3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol (CID 134639229) is 3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol.
What is the SMILES notation for 3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol?
The canonical SMILES for 3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)cc(CCl)c1C(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol?
The InChIKey is PMFKMCSEULEWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF6O/c10-3-4-1-5(8(11,12)13)2-6(17)7(4)9(14,15)16/h1-2,17H,3H2.
What are the key properties of 3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol?
3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol has a molecular weight of 278.58 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2,5-bis(trifluoromethyl)phenol is sourced from PubChem (CID 134639229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).