N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline

C20H22ClF3N2O2 — CID 110841660

IUPACN-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline
SMILESCCOc1cc(C=NNc2cccc(C(F)(F)F)c2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C20H22ClF3N2O2/c1-4-27-18-9-14(8-17(21)19(18)28-12-13(2)3)11-25-26-16-7-5-6-15(10-16)20(22,23)24/h5-11,13,26H,4,12H2,1-3H3
InChIKeyOVDLBPYCCHBOOH-UHFFFAOYSA-N
MW414.86 g/mol
LogP6.24
Rot. Bonds8

About N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline

N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline (PubChem CID 110841660) has the molecular formula C20H22ClF3N2O2 and a molecular weight of 414.86 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline
PubChem CID110841660
Molecular FormulaC20H22ClF3N2O2
Molecular Weight414.86 g/mol
Exact Mass414.13
IUPAC NameN-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline
SMILESCCOc1cc(C=NNc2cccc(C(F)(F)F)c2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C20H22ClF3N2O2/c1-4-27-18-9-14(8-17(21)19(18)28-12-13(2)3)11-25-26-16-7-5-6-15(10-16)20(22,23)24/h5-11,13,26H,4,12H2,1-3H3
InChIKeyOVDLBPYCCHBOOH-UHFFFAOYSA-N
XLogP6.24
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.86
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 19579409
N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841650
N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841574
2-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 136704774
N-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110504886
2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 4575031
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841540
3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 19578704
3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 40552935
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline
CID 169383336
3-chloro-N-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505319
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841950

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline (CID 110841660) is N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline is CCOc1cc(C=NNc2cccc(C(F)(F)F)c2)cc(Cl)c1OCC(C)C.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline?
The InChIKey is OVDLBPYCCHBOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O2/c1-4-27-18-9-14(8-17(21)19(18)28-12-13(2)3)11-25-26-16-7-5-6-15(10-16)20(22,23)24/h5-11,13,26H,4,12H2,1-3H3.
What are the key properties of N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline?
N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline has a molecular weight of 414.86 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 110841660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).