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

C13H9ClF5NO — CID 44657879

IUPAC2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride
SMILESCl.Oc1ccccc1CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H8F5NO.ClH/c14-8-9(15)11(17)13(12(18)10(8)16)19-5-6-3-1-2-4-7(6)20;/h1-4,19-20H,5H2;1H
InChIKeyHOVKKAHNTPJZQL-UHFFFAOYSA-N
MW325.66 g/mol
LogP4.12
Rot. Bonds3

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

2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride (PubChem CID 44657879) has the molecular formula C13H9ClF5NO and a molecular weight of 325.66 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride
PubChem CID44657879
Molecular FormulaC13H9ClF5NO
Molecular Weight325.66 g/mol
Exact Mass325.03
IUPAC Name2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride
SMILESCl.Oc1ccccc1CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H8F5NO.ClH/c14-8-9(15)11(17)13(12(18)10(8)16)19-5-6-3-1-2-4-7(6)20;/h1-4,19-20H,5H2;1H
InChIKeyHOVKKAHNTPJZQL-UHFFFAOYSA-N
XLogP4.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.66
LogP ≤ 54.12
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

N-[(2-chlorophenyl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 29034132
2-[(2,6-difluoro-3-methylanilino)methyl]phenol
CID 82815772
2-[(4-bromo-2,6-difluoroanilino)methyl]phenol
CID 65468718
2-[(2,6-dimethylanilino)methyl]phenol
CID 4863460
3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol
CID 115564169
2-[[2-chloro-6-(trifluoromethyl)anilino]methyl]phenol
CID 28950675
2-[(2,4,6-tribromoanilino)methyl]phenol
CID 28991854
2-[(3-fluoroanilino)methyl]phenol
CID 27267422
N-[(2-aminophenyl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107643970
2-[(2-bromoanilino)methyl]phenol;hydrochloride
CID 126460187
2-[[4-(3-fluorophenyl)anilino]methyl]phenol
CID 122182740
2-[[[(2-hydroxyphenyl)methylamino]methylamino]methyl]phenol
CID 59771868

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride?
The IUPAC name of 2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride (CID 44657879) is 2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride.
What is the SMILES notation for 2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride?
The canonical SMILES for 2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride is Cl.Oc1ccccc1CNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride?
The InChIKey is HOVKKAHNTPJZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5NO.ClH/c14-8-9(15)11(17)13(12(18)10(8)16)19-5-6-3-1-2-4-7(6)20;/h1-4,19-20H,5H2;1H.
What are the key properties of 2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride?
2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride has a molecular weight of 325.66 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride is sourced from PubChem (CID 44657879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).