5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline

C16H14ClF3N2O3 — CID 16959570

IUPAC5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccc(CCNc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClF3N2O3/c1-25-11-4-2-10(3-5-11)6-7-21-14-9-13(17)12(16(18,19)20)8-15(14)22(23)24/h2-5,8-9,21H,6-7H2,1H3
InChIKeyRJYWYTCZTPMUMW-UHFFFAOYSA-N
MW374.75 g/mol
LogP4.93
Rot. Bonds6

About 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline

5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 16959570) has the molecular formula C16H14ClF3N2O3 and a molecular weight of 374.75 g/mol. Its IUPAC name is 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID16959570
Molecular FormulaC16H14ClF3N2O3
Molecular Weight374.75 g/mol
Exact Mass374.06
IUPAC Name5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccc(CCNc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClF3N2O3/c1-25-11-4-2-10(3-5-11)6-7-21-14-9-13(17)12(16(18,19)20)8-15(14)22(23)24/h2-5,8-9,21H,6-7H2,1H3
InChIKeyRJYWYTCZTPMUMW-UHFFFAOYSA-N
XLogP4.93
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
CID 55346619
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277
4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 66065256
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide
CID 32651015
[5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium
CID 174438746
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133445591
5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 55830936
4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 3953859
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
methyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate
CID 133369214

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline (CID 16959570) is 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline is COc1ccc(CCNc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is RJYWYTCZTPMUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O3/c1-25-11-4-2-10(3-5-11)6-7-21-14-9-13(17)12(16(18,19)20)8-15(14)22(23)24/h2-5,8-9,21H,6-7H2,1H3.
What are the key properties of 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 374.75 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 16959570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).