3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol

C13H7ClF5NO — CID 115564169

IUPAC3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol
SMILESOc1cccc(Cl)c1CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H7ClF5NO/c14-6-2-1-3-7(21)5(6)4-20-13-11(18)9(16)8(15)10(17)12(13)19/h1-3,20-21H,4H2
InChIKeyGWTVZBPCUIZKGA-UHFFFAOYSA-N
MW323.65 g/mol
LogP4.35
Rot. Bonds3

About 3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol

3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol (PubChem CID 115564169) has the molecular formula C13H7ClF5NO and a molecular weight of 323.65 g/mol. Its IUPAC name is 3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol
PubChem CID115564169
Molecular FormulaC13H7ClF5NO
Molecular Weight323.65 g/mol
Exact Mass323.01
IUPAC Name3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol
SMILESOc1cccc(Cl)c1CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H7ClF5NO/c14-6-2-1-3-7(21)5(6)4-20-13-11(18)9(16)8(15)10(17)12(13)19/h1-3,20-21H,4H2
InChIKeyGWTVZBPCUIZKGA-UHFFFAOYSA-N
XLogP4.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.65
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-2,6-dichloroanilino)methyl]-3-chlorophenol
CID 114317923
3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol
CID 114317924
N-[(2-chlorophenyl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 29034132
2-[(2-bromo-5-fluoroanilino)methyl]-3-chlorophenol
CID 107633445
2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride
CID 44657879
3-chloro-2-[(2-iodoanilino)methyl]phenol
CID 113276494
3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol
CID 107588343
3-chloro-2-[[2-fluoro-5-(trifluoromethyl)anilino]methyl]phenol
CID 114318204
3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol
CID 114317858
2-bromo-N-[(2,6-dichlorophenyl)methyl]-6-fluoroaniline
CID 107598297
3-chloro-2-[(2-fluoro-5-methoxyanilino)methyl]phenol
CID 114318245
2-[(4-bromo-2,3-dichloroanilino)methyl]-3-chlorophenol
CID 107788099

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol (CID 115564169) is 3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol is Oc1cccc(Cl)c1CNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol?
The InChIKey is GWTVZBPCUIZKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF5NO/c14-6-2-1-3-7(21)5(6)4-20-13-11(18)9(16)8(15)10(17)12(13)19/h1-3,20-21H,4H2.
What are the key properties of 3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol?
3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol has a molecular weight of 323.65 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol is sourced from PubChem (CID 115564169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).