3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine

C14H11ClFN3O — CID 82368442

IUPAC3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine
SMILESNc1ccc2c(c1)OCC(Nc1ccc(F)c(Cl)c1)=N2
InChIInChI=1S/C14H11ClFN3O/c15-10-6-9(2-3-11(10)16)18-14-7-20-13-5-8(17)1-4-12(13)19-14/h1-6H,7,17H2,(H,18,19)
InChIKeyQEJBHYHOHZCUEO-UHFFFAOYSA-N
MW291.71 g/mol
LogP3.60
Rot. Bonds1

About 3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine

3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine (PubChem CID 82368442) has the molecular formula C14H11ClFN3O and a molecular weight of 291.71 g/mol. Its IUPAC name is 3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine
PubChem CID82368442
Molecular FormulaC14H11ClFN3O
Molecular Weight291.71 g/mol
Exact Mass291.06
IUPAC Name3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine
SMILESNc1ccc2c(c1)OCC(Nc1ccc(F)c(Cl)c1)=N2
InChIInChI=1S/C14H11ClFN3O/c15-10-6-9(2-3-11(10)16)18-14-7-20-13-5-8(17)1-4-12(13)19-14/h1-6H,7,17H2,(H,18,19)
InChIKeyQEJBHYHOHZCUEO-UHFFFAOYSA-N
XLogP3.60
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 29067543
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
1-N-(3-chloro-4-fluorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 63750431
methyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate
CID 82368287
7-amino-6-(3-chloro-4-fluoroanilino)-4H-1,4-benzoxazin-3-one
CID 43479306
3-(3-chloro-4-fluoroanilino)-2H-furan-5-one
CID 90481219
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
3-N-(3-chloro-4-fluorophenyl)quinoxaline-2,3-diamine
CID 102983660
7-chloro-4-(3-chloro-4-fluoroanilino)quinazoline-2-carboxamide
CID 173085560
5-amino-2-(3-chloro-4-fluoroanilino)pyridine-3-carboxamide
CID 61359759
5-bromo-2-N-(3-chloro-4-fluorophenyl)pyridine-2,3-diamine
CID 61227501
6-N-(3-chloro-4-fluorophenyl)-4-N-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 19145485

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine?
The IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine (CID 82368442) is 3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine.
What is the SMILES notation for 3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine?
The canonical SMILES for 3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine is Nc1ccc2c(c1)OCC(Nc1ccc(F)c(Cl)c1)=N2.
What is the InChIKey of 3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine?
The InChIKey is QEJBHYHOHZCUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O/c15-10-6-9(2-3-11(10)16)18-14-7-20-13-5-8(17)1-4-12(13)19-14/h1-6H,7,17H2,(H,18,19).
What are the key properties of 3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine?
3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine has a molecular weight of 291.71 g/mol, XLogP of 3.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-4-fluorophenyl)-2H-1,4-benzoxazine-3,7-diamine is sourced from PubChem (CID 82368442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).