methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate

C16H13ClF2N2O4 — CID 133474629

IUPACmethyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NCc2ccc(C(F)F)cc2)cc1Cl
InChIInChI=1S/C16H13ClF2N2O4/c1-25-16(22)11-6-14(21(23)24)13(7-12(11)17)20-8-9-2-4-10(5-3-9)15(18)19/h2-7,15,20H,8H2,1H3
InChIKeyZHLUKLHYGPTDJE-UHFFFAOYSA-N
MW370.74 g/mol
LogP4.58
Rot. Bonds6

About methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate

methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate (PubChem CID 133474629) has the molecular formula C16H13ClF2N2O4 and a molecular weight of 370.74 g/mol. Its IUPAC name is methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate
PubChem CID133474629
Molecular FormulaC16H13ClF2N2O4
Molecular Weight370.74 g/mol
Exact Mass370.05
IUPAC Namemethyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NCc2ccc(C(F)F)cc2)cc1Cl
InChIInChI=1S/C16H13ClF2N2O4/c1-25-16(22)11-6-14(21(23)24)13(7-12(11)17)20-8-9-2-4-10(5-3-9)15(18)19/h2-7,15,20H,8H2,1H3
InChIKeyZHLUKLHYGPTDJE-UHFFFAOYSA-N
XLogP4.58
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.74
LogP ≤ 54.58
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 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate
CID 133369214
4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline
CID 106900043
methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate
CID 133368912
2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline
CID 133474708
2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]benzamide
CID 115523744
[4-[[4-(difluoromethyl)phenyl]methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133474773
methyl 4-(1-fluoroethyl)-2-nitrobenzoate
CID 59164426
methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate
CID 171014313
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511
methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
CID 113442881
methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate
CID 133368534

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate?
The IUPAC name of methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate (CID 133474629) is methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate?
The canonical SMILES for methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(NCc2ccc(C(F)F)cc2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate?
The InChIKey is ZHLUKLHYGPTDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N2O4/c1-25-16(22)11-6-14(21(23)24)13(7-12(11)17)20-8-9-2-4-10(5-3-9)15(18)19/h2-7,15,20H,8H2,1H3.
What are the key properties of methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate?
methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate has a molecular weight of 370.74 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate is sourced from PubChem (CID 133474629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).