N-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline

C19H19F3N2O2 — CID 155697133

IUPACN-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(Nc2ccc(C3CCCCC3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O2/c20-19(21,22)15-10-17(12-18(11-15)24(25)26)23-16-8-6-14(7-9-16)13-4-2-1-3-5-13/h6-13,23H,1-5H2
InChIKeyWAYKAJYWUUOHTM-UHFFFAOYSA-N
MW364.37 g/mol
LogP6.40
Rot. Bonds4

About N-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline

N-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline (PubChem CID 155697133) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline
PubChem CID155697133
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC NameN-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(Nc2ccc(C3CCCCC3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O2/c20-19(21,22)15-10-17(12-18(11-15)24(25)26)23-16-8-6-14(7-9-16)13-4-2-1-3-5-13/h6-13,23H,1-5H2
InChIKeyWAYKAJYWUUOHTM-UHFFFAOYSA-N
XLogP6.40
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.37
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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CID 10805052
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline
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Cyto2E10
CID 3788989
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CID 339116
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N-(3-nitrophenyl)-3-(trifluoromethyl)aniline
CID 90643995
3-Nitro-4'-isopropylthiobenzanilide
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CID 630649

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline?
The IUPAC name of N-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline (CID 155697133) is N-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline?
The canonical SMILES for N-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(Nc2ccc(C3CCCCC3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of N-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline?
The InChIKey is WAYKAJYWUUOHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c20-19(21,22)15-10-17(12-18(11-15)24(25)26)23-16-8-6-14(7-9-16)13-4-2-1-3-5-13/h6-13,23H,1-5H2.
What are the key properties of N-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline?
N-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline has a molecular weight of 364.37 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 155697133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).