N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide

C12H13F3N2O4 — CID 103857285

IUPACN-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(C(=O)N(CCO)CC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13F3N2O4/c1-8-6-9(2-3-10(8)17(20)21)11(19)16(4-5-18)7-12(13,14)15/h2-3,6,18H,4-5,7H2,1H3
InChIKeyBBLVOCXWQCSZJQ-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.90
Rot. Bonds5

About N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide

N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 103857285) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID103857285
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC NameN-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(C(=O)N(CCO)CC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13F3N2O4/c1-8-6-9(2-3-10(8)17(20)21)11(19)16(4-5-18)7-12(13,14)15/h2-3,6,18H,4-5,7H2,1H3
InChIKeyBBLVOCXWQCSZJQ-UHFFFAOYSA-N
XLogP1.90
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
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

N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide
CID 60656043
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide
CID 43573129
4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 58911744
3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 103957675
N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide
CID 60655312
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
CID 62680732
4-hydroxy-3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzamide
CID 103956777
4-amino-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54904763
N-ethyl-3-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 78970396
N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 47796734

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide (CID 103857285) is N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(C(=O)N(CCO)CC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is BBLVOCXWQCSZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-8-6-9(2-3-10(8)17(20)21)11(19)16(4-5-18)7-12(13,14)15/h2-3,6,18H,4-5,7H2,1H3.
What are the key properties of N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide?
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 306.24 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 103857285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).