(4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate

C17H14ClF3N2O4 — CID 7611751

IUPAC(4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
SMILESCc1cc(Cl)ccc1OC(=O)[C@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClF3N2O4/c1-9-7-12(18)4-6-15(9)27-16(24)10(2)22-13-5-3-11(17(19,20)21)8-14(13)23(25)26/h3-8,10,22H,1-2H3/t10-/m0/s1
InChIKeyVRANGPLGSYLOFC-JTQLQIEISA-N
MW402.76 g/mol
LogP4.98
Rot. Bonds5

About (4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate

(4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate (PubChem CID 7611751) has the molecular formula C17H14ClF3N2O4 and a molecular weight of 402.76 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
PubChem CID7611751
Molecular FormulaC17H14ClF3N2O4
Molecular Weight402.76 g/mol
Exact Mass402.06
IUPAC Name(4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
SMILESCc1cc(Cl)ccc1OC(=O)[C@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClF3N2O4/c1-9-7-12(18)4-6-15(9)27-16(24)10(2)22-13-5-3-11(17(19,20)21)8-14(13)23(25)26/h3-8,10,22H,1-2H3/t10-/m0/s1
InChIKeyVRANGPLGSYLOFC-JTQLQIEISA-N
XLogP4.98
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 54.98
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-propanoylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7611719
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 3957200
(2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7610367
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7566909
(2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7611553
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 3663688
[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 4831651
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
4-methyl-N'-[(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 7858184
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 25421348

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The IUPAC name of (4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate (CID 7611751) is (4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for (4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for (4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate is Cc1cc(Cl)ccc1OC(=O)[C@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The InChIKey is VRANGPLGSYLOFC-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14ClF3N2O4/c1-9-7-12(18)4-6-15(9)27-16(24)10(2)22-13-5-3-11(17(19,20)21)8-14(13)23(25)26/h3-8,10,22H,1-2H3/t10-/m0/s1.
What are the key properties of (4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
(4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate has a molecular weight of 402.76 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 7611751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).