butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate

C18H17ClF3N3O5 — CID 5488605

IUPACbutyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate
SMILESCCCCOC(=O)NNc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClF3N3O5/c1-2-3-8-29-17(26)24-23-14-10-12(5-6-15(14)25(27)28)30-16-7-4-11(9-13(16)19)18(20,21)22/h4-7,9-10,23H,2-3,8H2,1H3,(H,24,26)
InChIKeyUYLIVRJKHLZVNE-UHFFFAOYSA-N
MW447.80 g/mol
LogP5.91
Rot. Bonds8

About butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate

butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate (PubChem CID 5488605) has the molecular formula C18H17ClF3N3O5 and a molecular weight of 447.80 g/mol. Its IUPAC name is butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate.

Molecular Properties

Compound Namebutyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate
PubChem CID5488605
Molecular FormulaC18H17ClF3N3O5
Molecular Weight447.80 g/mol
Exact Mass447.08
IUPAC Namebutyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate
SMILESCCCCOC(=O)NNc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClF3N3O5/c1-2-3-8-29-17(26)24-23-14-10-12(5-6-15(14)25(27)28)30-16-7-4-11(9-13(16)19)18(20,21)22/h4-7,9-10,23H,2-3,8H2,1H3,(H,24,26)
InChIKeyUYLIVRJKHLZVNE-UHFFFAOYSA-N
XLogP5.91
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.80
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]hydrazine
CID 12851507
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
CID 70372407
ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate
CID 54531452
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine
CID 12960259
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate
CID 57298368
S-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] 2-hydroxyethanethioate
CID 88743567
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
CID 70372413
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxypropyl)-2-nitroaniline
CID 139807744
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-methoxypropyl)-2-nitroaniline
CID 139807741
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374

Frequently Asked Questions

What is the IUPAC name of butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate?
The IUPAC name of butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate (CID 5488605) is butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate.
What is the SMILES notation for butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate?
The canonical SMILES for butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate is CCCCOC(=O)NNc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate?
The InChIKey is UYLIVRJKHLZVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O5/c1-2-3-8-29-17(26)24-23-14-10-12(5-6-15(14)25(27)28)30-16-7-4-11(9-13(16)19)18(20,21)22/h4-7,9-10,23H,2-3,8H2,1H3,(H,24,26).
What are the key properties of butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate?
butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate has a molecular weight of 447.80 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate is sourced from PubChem (CID 5488605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).