CID 174145471

C16H11B4F3N3O4P — CID 174145471

IUPAC—
SMILES[B]C1([B])CN1P(=O)(OC(c1ccc([N+](=O)[O-])c2ccccc12)C(F)(F)F)N1CC1([B])[B]
InChIInChI=1S/C16H11B4F3N3O4P/c17-14(18)7-24(14)31(29,25-8-15(25,19)20)30-13(16(21,22)23)11-5-6-12(26(27)28)10-4-2-1-3-9(10)11/h1-6,13H,7-8H2
InChIKeyDCHDBZNNEFYMLC-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.09
Rot. Bonds6

About CID 174145471

CID 174145471 (PubChem CID 174145471) has the molecular formula C16H11B4F3N3O4P and a molecular weight of 440.50 g/mol.

Molecular Properties

Compound NameCID 174145471
PubChem CID174145471
Molecular FormulaC16H11B4F3N3O4P
Molecular Weight440.50 g/mol
Exact Mass441.08
IUPAC Name—
SMILES[B]C1([B])CN1P(=O)(OC(c1ccc([N+](=O)[O-])c2ccccc12)C(F)(F)F)N1CC1([B])[B]
InChIInChI=1S/C16H11B4F3N3O4P/c17-14(18)7-24(14)31(29,25-8-15(25,19)20)30-13(16(21,22)23)11-5-6-12(26(27)28)10-4-2-1-3-9(10)11/h1-6,13H,7-8H2
InChIKeyDCHDBZNNEFYMLC-UHFFFAOYSA-N
XLogP2.09
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze CID 174145471 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

1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 156529999
1-[aziridin-1-yl-[1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 135133618
(1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol
CID 163696387
2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 169306786
1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
CID 135138883
6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline
CID 167001923
ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate
CID 14667768
1-[aziridin-1-yl-[1-[3-(2,6-difluorophenoxy)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134258999
1-(fluoromethyl)-4-nitronaphthalene
CID 12749164
2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene
CID 170552339
diethyl-(4-nitronaphthalen-1-yl)phosphane
CID 150138006
(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
CID 98580976

Frequently Asked Questions

What is the IUPAC name of CID 174145471?
The IUPAC name of CID 174145471 (CID 174145471) is not available.
What is the SMILES notation for CID 174145471?
The canonical SMILES for CID 174145471 is [B]C1([B])CN1P(=O)(OC(c1ccc([N+](=O)[O-])c2ccccc12)C(F)(F)F)N1CC1([B])[B].
What is the InChIKey of CID 174145471?
The InChIKey is DCHDBZNNEFYMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11B4F3N3O4P/c17-14(18)7-24(14)31(29,25-8-15(25,19)20)30-13(16(21,22)23)11-5-6-12(26(27)28)10-4-2-1-3-9(10)11/h1-6,13H,7-8H2.
What are the key properties of CID 174145471?
CID 174145471 has a molecular weight of 440.50 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174145471 is sourced from PubChem (CID 174145471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).