3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol

C15H15F2NO3 — CID 61318661

IUPAC3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol
SMILESOc1cccc(CNCc2ccc(OC(F)F)cc2)c1O
InChIInChI=1S/C15H15F2NO3/c16-15(17)21-12-6-4-10(5-7-12)8-18-9-11-2-1-3-13(19)14(11)20/h1-7,15,18-20H,8-9H2
InChIKeyPUCNEVFDRNRKDU-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.99
Rot. Bonds6

About 3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol

3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol (PubChem CID 61318661) has the molecular formula C15H15F2NO3 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol
PubChem CID61318661
Molecular FormulaC15H15F2NO3
Molecular Weight295.29 g/mol
Exact Mass295.10
IUPAC Name3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol
SMILESOc1cccc(CNCc2ccc(OC(F)F)cc2)c1O
InChIInChI=1S/C15H15F2NO3/c16-15(17)21-12-6-4-10(5-7-12)8-18-9-11-2-1-3-13(19)14(11)20/h1-7,15,18-20H,8-9H2
InChIKeyPUCNEVFDRNRKDU-UHFFFAOYSA-N
XLogP2.99
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 61318048
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
1-[4-(difluoromethoxy)phenyl]-N-[(2,5-difluorophenyl)methyl]methanamine
CID 43312744
1-[4-(difluoromethoxy)phenyl]-N-[(3,4-difluorophenyl)methyl]methanamine
CID 28678045
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methylprop-2-en-1-amine
CID 115574779
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-fluorophenyl)acetamide
CID 51181469
4-[3-[[4-(difluoromethoxy)phenyl]methylamino]butyl]phenol
CID 119122210
N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
CID 114452225
2-[[(4-ethylphenyl)methylamino]methyl]-6-fluorophenol
CID 103948313
2-methoxy-6-[[(4-methoxyphenyl)methylamino]methyl]phenol;oxalic acid
CID 163327227
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
N-[[4-(difluoromethoxy)phenyl]methyl]pyrrol-1-amine
CID 79090183

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol (CID 61318661) is 3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol is Oc1cccc(CNCc2ccc(OC(F)F)cc2)c1O.
What is the InChIKey of 3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol?
The InChIKey is PUCNEVFDRNRKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO3/c16-15(17)21-12-6-4-10(5-7-12)8-18-9-11-2-1-3-13(19)14(11)20/h1-7,15,18-20H,8-9H2.
What are the key properties of 3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol?
3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol has a molecular weight of 295.29 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 61318661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).