N-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline

C18H16BrF3N2O2 — CID 73174643

IUPACN-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline
SMILESC=CCN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(C)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrF3N2O2/c1-3-10-23(12(2)13-4-6-14(19)7-5-13)15-8-9-17(24(25)26)16(11-15)18(20,21)22/h3-9,11-12H,1,10H2,2H3
InChIKeyRVAITMULVRFROL-UHFFFAOYSA-N
MW429.24 g/mol
LogP6.13
Rot. Bonds6

About N-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline

N-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline (PubChem CID 73174643) has the molecular formula C18H16BrF3N2O2 and a molecular weight of 429.24 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline
PubChem CID73174643
Molecular FormulaC18H16BrF3N2O2
Molecular Weight429.24 g/mol
Exact Mass428.03
IUPAC NameN-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline
SMILESC=CCN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(C)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrF3N2O2/c1-3-10-23(12(2)13-4-6-14(19)7-5-13)15-8-9-17(24(25)26)16(11-15)18(20,21)22/h3-9,11-12H,1,10H2,2H3
InChIKeyRVAITMULVRFROL-UHFFFAOYSA-N
XLogP6.13
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.24
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline (CID 73174643) is N-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline is C=CCN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(C)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline?
The InChIKey is RVAITMULVRFROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3N2O2/c1-3-10-23(12(2)13-4-6-14(19)7-5-13)15-8-9-17(24(25)26)16(11-15)18(20,21)22/h3-9,11-12H,1,10H2,2H3.
What are the key properties of N-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline?
N-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline has a molecular weight of 429.24 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 73174643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).