1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol

C10H11F3N2O3 — CID 103720904

IUPAC1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol
SMILESCc1cc([N+](=O)[O-])ccc1NCC(O)C(F)(F)F
InChIInChI=1S/C10H11F3N2O3/c1-6-4-7(15(17)18)2-3-8(6)14-5-9(16)10(11,12)13/h2-4,9,14,16H,5H2,1H3
InChIKeyNJANUKXRSNSCLK-UHFFFAOYSA-N
MW264.20 g/mol
LogP2.24
Rot. Bonds4

About 1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol

1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol (PubChem CID 103720904) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol
PubChem CID103720904
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Name1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol
SMILESCc1cc([N+](=O)[O-])ccc1NCC(O)C(F)(F)F
InChIInChI=1S/C10H11F3N2O3/c1-6-4-7(15(17)18)2-3-8(6)14-5-9(16)10(11,12)13/h2-4,9,14,16H,5H2,1H3
InChIKeyNJANUKXRSNSCLK-UHFFFAOYSA-N
XLogP2.24
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol
CID 114093681
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
3-(4-chloro-2-methylanilino)-1,1,1-trifluoropropan-2-ol
CID 126846999
1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol
CID 133430931
2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
CID 81412445
(2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 40569204
1,1,1-trifluoro-3-(3-fluoro-5-nitroanilino)propan-2-ol
CID 114093741
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 63227359
3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 55246953
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 61020092
N-chloro-2-methyl-4-nitroaniline
CID 134879883

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol (CID 103720904) is 1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol is Cc1cc([N+](=O)[O-])ccc1NCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol?
The InChIKey is NJANUKXRSNSCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3/c1-6-4-7(15(17)18)2-3-8(6)14-5-9(16)10(11,12)13/h2-4,9,14,16H,5H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol?
1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol has a molecular weight of 264.20 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol is sourced from PubChem (CID 103720904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).