methyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate

C15H10ClF3N2O4 — CID 68663801

IUPACmethyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C15H10ClF3N2O4/c1-25-14(22)8-2-5-13(21(23)24)12(6-8)20-11-7-9(15(17,18)19)3-4-10(11)16/h2-7,20H,1H3
InChIKeyGABRBDHTCCQJQI-UHFFFAOYSA-N
MW374.70 g/mol
LogP4.80
Rot. Bonds4

About methyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate

methyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate (PubChem CID 68663801) has the molecular formula C15H10ClF3N2O4 and a molecular weight of 374.70 g/mol. Its IUPAC name is methyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate
PubChem CID68663801
Molecular FormulaC15H10ClF3N2O4
Molecular Weight374.70 g/mol
Exact Mass374.03
IUPAC Namemethyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C15H10ClF3N2O4/c1-25-14(22)8-2-5-13(21(23)24)12(6-8)20-11-7-9(15(17,18)19)3-4-10(11)16/h2-7,20H,1H3
InChIKeyGABRBDHTCCQJQI-UHFFFAOYSA-N
XLogP4.80
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.70
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 3582375
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338800
4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1340542
methyl 3-(4-butoxyanilino)-4-nitrobenzoate
CID 90371362
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate
CID 7768132
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 2457463
methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
CID 1122289
methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23479783
(2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid
CID 95035028
N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 23479719
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide
CID 3111250

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate?
The IUPAC name of methyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate (CID 68663801) is methyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(Nc2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of methyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate?
The InChIKey is GABRBDHTCCQJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O4/c1-25-14(22)8-2-5-13(21(23)24)12(6-8)20-11-7-9(15(17,18)19)3-4-10(11)16/h2-7,20H,1H3.
What are the key properties of methyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate?
methyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate has a molecular weight of 374.70 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate is sourced from PubChem (CID 68663801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).