2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol

C14H11ClF3NO2 — CID 115904069

IUPAC2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol
SMILESOc1c(Cl)cccc1CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11ClF3NO2/c15-12-3-1-2-9(13(12)20)8-19-10-4-6-11(7-5-10)21-14(16,17)18/h1-7,19-20H,8H2
InChIKeyUHWPCTWWCONDSO-UHFFFAOYSA-N
MW317.69 g/mol
LogP4.56
Rot. Bonds4

About 2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol

2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol (PubChem CID 115904069) has the molecular formula C14H11ClF3NO2 and a molecular weight of 317.69 g/mol. Its IUPAC name is 2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol
PubChem CID115904069
Molecular FormulaC14H11ClF3NO2
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol
SMILESOc1c(Cl)cccc1CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11ClF3NO2/c15-12-3-1-2-9(13(12)20)8-19-10-4-6-11(7-5-10)21-14(16,17)18/h1-7,19-20H,8H2
InChIKeyUHWPCTWWCONDSO-UHFFFAOYSA-N
XLogP4.56
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol
CID 61318857
N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 30055205
2-ethoxy-6-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 51047362
2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol
CID 115951042
ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate
CID 115951048
4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 103947759
1-[(2-chlorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3868161
4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 3727924
2-chloro-6-[(3-fluoro-4-methylanilino)methyl]phenol
CID 112553733
2-chloro-6-[(3-fluoro-4-methoxyanilino)methyl]phenol
CID 112553741
N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 63422535
2-chloro-6-[(3-iodo-4-methylanilino)methyl]phenol
CID 112606492

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol (CID 115904069) is 2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol is Oc1c(Cl)cccc1CNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol?
The InChIKey is UHWPCTWWCONDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO2/c15-12-3-1-2-9(13(12)20)8-19-10-4-6-11(7-5-10)21-14(16,17)18/h1-7,19-20H,8H2.
What are the key properties of 2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol?
2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol has a molecular weight of 317.69 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol is sourced from PubChem (CID 115904069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).