1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol

C10H9ClF4N2O3 — CID 168638021

IUPAC1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(F)cc1NCC(O)CCl
InChIInChI=1S/C10H9ClF4N2O3/c11-3-5(18)4-16-8-2-7(12)6(10(13,14)15)1-9(8)17(19)20/h1-2,5,16,18H,3-4H2
InChIKeyMBODHOATEIEMLN-UHFFFAOYSA-N
MW316.64 g/mol
LogP2.76
Rot. Bonds5

About 1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol

1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol (PubChem CID 168638021) has the molecular formula C10H9ClF4N2O3 and a molecular weight of 316.64 g/mol. Its IUPAC name is 1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol
PubChem CID168638021
Molecular FormulaC10H9ClF4N2O3
Molecular Weight316.64 g/mol
Exact Mass316.02
IUPAC Name1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(F)cc1NCC(O)CCl
InChIInChI=1S/C10H9ClF4N2O3/c11-3-5(18)4-16-8-2-7(12)6(10(13,14)15)1-9(8)17(19)20/h1-2,5,16,18H,3-4H2
InChIKeyMBODHOATEIEMLN-UHFFFAOYSA-N
XLogP2.76
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.64
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol 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-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol
CID 168640845
1-(4-tert-butyl-2-nitroanilino)-3-chloropropan-2-ol
CID 168601365
[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea
CID 169357413
1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol
CID 113495879
3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
CID 168593662
1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol
CID 168636563
1-(2-tert-butyl-5-nitroanilino)-3-chloropropan-2-ol
CID 168640354
3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol
CID 114093822
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol
CID 168638095
1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol
CID 168639913
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol (CID 168638021) is 1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol is O=[N+]([O-])c1cc(C(F)(F)F)c(F)cc1NCC(O)CCl.
What is the InChIKey of 1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol?
The InChIKey is MBODHOATEIEMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF4N2O3/c11-3-5(18)4-16-8-2-7(12)6(10(13,14)15)1-9(8)17(19)20/h1-2,5,16,18H,3-4H2.
What are the key properties of 1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol?
1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol has a molecular weight of 316.64 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol is sourced from PubChem (CID 168638021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).