2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol

C14H10Cl2F3NO — CID 115951042

IUPAC2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol
SMILESOc1c(Cl)cccc1CNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H10Cl2F3NO/c15-11-5-4-9(6-10(11)14(17,18)19)20-7-8-2-1-3-12(16)13(8)21/h1-6,20-21H,7H2
InChIKeyNPDCJBMDLBDDTA-UHFFFAOYSA-N
MW336.14 g/mol
LogP5.33
Rot. Bonds3

About 2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol

2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol (PubChem CID 115951042) has the molecular formula C14H10Cl2F3NO and a molecular weight of 336.14 g/mol. Its IUPAC name is 2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol
PubChem CID115951042
Molecular FormulaC14H10Cl2F3NO
Molecular Weight336.14 g/mol
Exact Mass335.01
IUPAC Name2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol
SMILESOc1c(Cl)cccc1CNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H10Cl2F3NO/c15-11-5-4-9(6-10(11)14(17,18)19)20-7-8-2-1-3-12(16)13(8)21/h1-6,20-21H,7H2
InChIKeyNPDCJBMDLBDDTA-UHFFFAOYSA-N
XLogP5.33
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.14
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(2,3-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43245776
4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423431
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol
CID 43245798
2-methyl-6-[[4-methyl-3-(trifluoromethyl)anilino]methyl]phenol
CID 115951655
2-chloro-6-[(3-fluoro-4-methylanilino)methyl]phenol
CID 112553733
2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 115904069
N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 114487520
4-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 114841520
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-fluorophenol
CID 107685350
2-chloro-6-[(3-iodo-4-methylanilino)methyl]phenol
CID 112606492
2-chloro-6-[(3-fluoro-4-methoxyanilino)methyl]phenol
CID 112553741
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423206

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol (CID 115951042) is 2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol is Oc1c(Cl)cccc1CNc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol?
The InChIKey is NPDCJBMDLBDDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3NO/c15-11-5-4-9(6-10(11)14(17,18)19)20-7-8-2-1-3-12(16)13(8)21/h1-6,20-21H,7H2.
What are the key properties of 2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol?
2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol has a molecular weight of 336.14 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol is sourced from PubChem (CID 115951042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).