N-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline

C17H15Cl2F3N2O — CID 110841966

IUPACN-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
SMILESCCCOc1c(Cl)cc(C=NNc2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C17H15Cl2F3N2O/c1-2-7-25-16-14(18)8-11(9-15(16)19)10-23-24-13-5-3-12(4-6-13)17(20,21)22/h3-6,8-10,24H,2,7H2,1H3
InChIKeyTUKMDCDUWSPITG-UHFFFAOYSA-N
MW391.22 g/mol
LogP6.25
Rot. Bonds6

About N-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline

N-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline (PubChem CID 110841966) has the molecular formula C17H15Cl2F3N2O and a molecular weight of 391.22 g/mol. Its IUPAC name is N-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
PubChem CID110841966
Molecular FormulaC17H15Cl2F3N2O
Molecular Weight391.22 g/mol
Exact Mass390.05
IUPAC NameN-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
SMILESCCCOc1c(Cl)cc(C=NNc2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C17H15Cl2F3N2O/c1-2-7-25-16-14(18)8-11(9-15(16)19)10-23-24-13-5-3-12(4-6-13)17(20,21)22/h3-6,8-10,24H,2,7H2,1H3
InChIKeyTUKMDCDUWSPITG-UHFFFAOYSA-N
XLogP6.25
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.22
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-chloro-N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]aniline
CID 110506129
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841926
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-4-methylaniline
CID 110505520
2-chloro-6-methoxy-4-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 137065454
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110509009
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841950
N-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-4-methylaniline
CID 110505514
N-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841957
4-chloro-N-[[4-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5115489
N-[(4-ethylphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841973
N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841660
N-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-4-methylaniline
CID 110505430

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline (CID 110841966) is N-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline is CCCOc1c(Cl)cc(C=NNc2ccc(C(F)(F)F)cc2)cc1Cl.
What is the InChIKey of N-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline?
The InChIKey is TUKMDCDUWSPITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3N2O/c1-2-7-25-16-14(18)8-11(9-15(16)19)10-23-24-13-5-3-12(4-6-13)17(20,21)22/h3-6,8-10,24H,2,7H2,1H3.
What are the key properties of N-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline?
N-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline has a molecular weight of 391.22 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 110841966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).