6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine

C17H20ClFN4O — CID 174377605

IUPAC6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine
SMILESCNC1Nc2ccc(-c3ccc(F)c(Cl)c3)cc2C(NC)(NC)O1
InChIInChI=1S/C17H20ClFN4O/c1-20-16-23-15-7-5-10(11-4-6-14(19)13(18)9-11)8-12(15)17(21-2,22-3)24-16/h4-9,16,20-23H,1-3H3
InChIKeyVWCPXQQBXVCLHR-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.64
Rot. Bonds4

About 6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine

6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine (PubChem CID 174377605) has the molecular formula C17H20ClFN4O and a molecular weight of 350.83 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine
PubChem CID174377605
Molecular FormulaC17H20ClFN4O
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine
SMILESCNC1Nc2ccc(-c3ccc(F)c(Cl)c3)cc2C(NC)(NC)O1
InChIInChI=1S/C17H20ClFN4O/c1-20-16-23-15-7-5-10(11-4-6-14(19)13(18)9-11)8-12(15)17(21-2,22-3)24-16/h4-9,16,20-23H,1-3H3
InChIKeyVWCPXQQBXVCLHR-UHFFFAOYSA-N
XLogP2.64
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one
CID 68864080
5-(3-chloro-4-fluorophenyl)-1H-indole-2,3-dione
CID 136589815
1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one
CID 54538115
2-[4-(3-chloro-4-fluorophenyl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide
CID 22176703
1-(3-chloro-4-fluorophenyl)-3,5-difluorobenzene
CID 142366576
2-chloro-4-(3-chloro-4-fluorophenyl)aniline
CID 107607731
5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione
CID 82878925
2-(3-chloro-4-fluorophenyl)-6-cyclopropyl-N-methylpyrimidin-4-amine
CID 63354301
5-(3-chloro-4-fluorophenyl)-2-hydroxybenzaldehyde
CID 53220476
1-[5-(4-chlorophenyl)-2-fluorophenyl]-N-methylmethanamine
CID 54911684
5-(3-chloro-4-fluorophenyl)-3-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1H-indol-2-one
CID 25255587
N-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 55035889

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine (CID 174377605) is 6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine is CNC1Nc2ccc(-c3ccc(F)c(Cl)c3)cc2C(NC)(NC)O1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine?
The InChIKey is VWCPXQQBXVCLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O/c1-20-16-23-15-7-5-10(11-4-6-14(19)13(18)9-11)8-12(15)17(21-2,22-3)24-16/h4-9,16,20-23H,1-3H3.
What are the key properties of 6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine?
6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine has a molecular weight of 350.83 g/mol, XLogP of 2.64, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine is sourced from PubChem (CID 174377605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).