[4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid

C9H6F3IN2O5 — CID 18613382

IUPAC[4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid
SMILESO=C(O)Nc1cc(OCC(F)(F)F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3IN2O5/c10-9(11,12)3-20-7-2-5(14-8(16)17)6(15(18)19)1-4(7)13/h1-2,14H,3H2,(H,16,17)
InChIKeyOJVLOZUJNFVXHM-UHFFFAOYSA-N
MW406.05 g/mol
LogP3.23
Rot. Bonds4

About [4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid

[4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid (PubChem CID 18613382) has the molecular formula C9H6F3IN2O5 and a molecular weight of 406.05 g/mol. Its IUPAC name is [4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid.

Molecular Properties

Compound Name[4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid
PubChem CID18613382
Molecular FormulaC9H6F3IN2O5
Molecular Weight406.05 g/mol
Exact Mass405.93
IUPAC Name[4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid
SMILESO=C(O)Nc1cc(OCC(F)(F)F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3IN2O5/c10-9(11,12)3-20-7-2-5(14-8(16)17)6(15(18)19)1-4(7)13/h1-2,14H,3H2,(H,16,17)
InChIKeyOJVLOZUJNFVXHM-UHFFFAOYSA-N
XLogP3.23
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.05
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid 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

Propan-2-yl (4,5-diethoxy-2-nitrophenyl)carbamate
CID 71346114
Acetamide, N-(4-ethoxy-2-nitrophenyl)-
CID 70170
2'-Nitro-4'-(trifluoromethoxy)acetanilide
CID 2775771
propyl N-(5-methoxy-2-nitrophenyl)carbamate
CID 3109726
Acetamide, N-[4-(acetyloxy)-2-nitrophenyl]-
CID 219686
Acetamide, N-[2-nitro-4-(pentyloxy)phenyl]-
CID 20833843
2,2,3,3,4,4,4-Heptafluoro-N-(4-methoxy-2-nitrophenyl)butanamide
CID 4231728
N-(2-Nitro-4-propoxyphenyl)acetamide
CID 88511
2'-Nitro-4'-(2,2,2-trifluoroethoxy)acetanilide
CID 20131390
Butyl (4-methoxy-2-nitrophenyl)carbamate
CID 2790149
4-[(4-Ethoxy-2-nitrophenyl)amino]-4-oxobutanoic acid
CID 2933662
N-(5-Fluoro-4-methoxy-2-nitrophenyl)acetamide
CID 604094

Frequently Asked Questions

What is the IUPAC name of [4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid?
The IUPAC name of [4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid (CID 18613382) is [4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid.
What is the SMILES notation for [4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid?
The canonical SMILES for [4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid is O=C(O)Nc1cc(OCC(F)(F)F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of [4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid?
The InChIKey is OJVLOZUJNFVXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IN2O5/c10-9(11,12)3-20-7-2-5(14-8(16)17)6(15(18)19)1-4(7)13/h1-2,14H,3H2,(H,16,17).
What are the key properties of [4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid?
[4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid has a molecular weight of 406.05 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-iodo-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid is sourced from PubChem (CID 18613382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).