2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide

C18H18ClF3N4O4 — CID 54009631

IUPAC2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide
SMILESCC(Nc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)NN(C)C
InChIInChI=1S/C18H18ClF3N4O4/c1-10(17(27)24-25(2)3)23-14-9-12(5-6-15(14)26(28)29)30-16-7-4-11(8-13(16)19)18(20,21)22/h4-10,23H,1-3H3,(H,24,27)
InChIKeyKRJRCMQMMQNBJH-UHFFFAOYSA-N
MW446.81 g/mol
LogP4.45
Rot. Bonds7

About 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide (PubChem CID 54009631) has the molecular formula C18H18ClF3N4O4 and a molecular weight of 446.81 g/mol. Its IUPAC name is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide.

Molecular Properties

Compound Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide
PubChem CID54009631
Molecular FormulaC18H18ClF3N4O4
Molecular Weight446.81 g/mol
Exact Mass446.10
IUPAC Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide
SMILESCC(Nc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)NN(C)C
InChIInChI=1S/C18H18ClF3N4O4/c1-10(17(27)24-25(2)3)23-14-9-12(5-6-15(14)26(28)29)30-16-7-4-11(8-13(16)19)18(20,21)22/h4-10,23H,1-3H3,(H,24,27)
InChIKeyKRJRCMQMMQNBJH-UHFFFAOYSA-N
XLogP4.45
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.81
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide 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

N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline
CID 70443253
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
CID 70372413
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-methoxypropyl)-2-nitroaniline
CID 139807741
3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
CID 70372407
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid
CID 70492754
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxypropyl)-2-nitroaniline
CID 139807744
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
(2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium
CID 22841528
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide?
The IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide (CID 54009631) is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide.
What is the SMILES notation for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide?
The canonical SMILES for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide is CC(Nc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)NN(C)C.
What is the InChIKey of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide?
The InChIKey is KRJRCMQMMQNBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O4/c1-10(17(27)24-25(2)3)23-14-9-12(5-6-15(14)26(28)29)30-16-7-4-11(8-13(16)19)18(20,21)22/h4-10,23H,1-3H3,(H,24,27).
What are the key properties of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide?
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide has a molecular weight of 446.81 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide is sourced from PubChem (CID 54009631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).