2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol

C12H13BrF2N2O2 — CID 171077735

IUPAC2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol
SMILES[H]/N=C/c1c(Br)c(O)c(F)c(F)c1NC1CCCCO1
InChIInChI=1S/C12H13BrF2N2O2/c13-8-6(5-16)11(9(14)10(15)12(8)18)17-7-3-1-2-4-19-7/h5,7,16-18H,1-4H2/b16-5+
InChIKeyJHFMWEIALZIIME-FZSIALSZSA-N
MW335.15 g/mol
LogP3.37
Rot. Bonds3

About 2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol

2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol (PubChem CID 171077735) has the molecular formula C12H13BrF2N2O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is 2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol.

Molecular Properties

Compound Name2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol
PubChem CID171077735
Molecular FormulaC12H13BrF2N2O2
Molecular Weight335.15 g/mol
Exact Mass334.01
IUPAC Name2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol
SMILES[H]/N=C/c1c(Br)c(O)c(F)c(F)c1NC1CCCCO1
InChIInChI=1S/C12H13BrF2N2O2/c13-8-6(5-16)11(9(14)10(15)12(8)18)17-7-3-1-2-4-19-7/h5,7,16-18H,1-4H2/b16-5+
InChIKeyJHFMWEIALZIIME-FZSIALSZSA-N
XLogP3.37
TPSA65.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-methanimidoyl-3,4-dimethyl-5-(oxan-2-ylamino)phenol
CID 139376447
N-(3,5-difluoro-2-methanimidoylphenyl)oxan-2-amine
CID 139376476
N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine
CID 177026949
2-chloro-5-methanimidoyl-6-methyl-N-(oxan-2-yl)pyrimidin-4-amine
CID 143794618
2-chloro-5-methanimidoyl-6-morpholin-4-yl-N-(oxan-2-yl)pyrimidin-4-amine
CID 145480232
4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol
CID 137474338
N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine
CID 139365930
4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol
CID 137474463
N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine
CID 155647290
tert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate
CID 135275317
ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine
CID 145199940
6-chloro-3-methanimidoyl-4-[(1-methylazetidin-3-yl)methoxy]-N-(oxan-2-yl)pyridin-2-amine
CID 142525089

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol?
The IUPAC name of 2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol (CID 171077735) is 2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol.
What is the SMILES notation for 2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol?
The canonical SMILES for 2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol is [H]/N=C/c1c(Br)c(O)c(F)c(F)c1NC1CCCCO1.
What is the InChIKey of 2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol?
The InChIKey is JHFMWEIALZIIME-FZSIALSZSA-N. The full InChI is InChI=1S/C12H13BrF2N2O2/c13-8-6(5-16)11(9(14)10(15)12(8)18)17-7-3-1-2-4-19-7/h5,7,16-18H,1-4H2/b16-5+.
What are the key properties of 2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol?
2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol has a molecular weight of 335.15 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol is sourced from PubChem (CID 171077735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).