N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline

C18H16ClF3N2O2 — CID 19579409

IUPACN-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
SMILESC=CCOc1c(Cl)cc(/C=N\Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C18H16ClF3N2O2/c1-3-7-26-17-15(19)8-12(9-16(17)25-2)11-23-24-14-6-4-5-13(10-14)18(20,21)22/h3-6,8-11,24H,1,7H2,2H3/b23-11-
InChIKeyVNEBNMZZGWKTRG-KSEXSDGBSA-N
MW384.79 g/mol
LogP5.38
Rot. Bonds7

About N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline

N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline (PubChem CID 19579409) has the molecular formula C18H16ClF3N2O2 and a molecular weight of 384.79 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
PubChem CID19579409
Molecular FormulaC18H16ClF3N2O2
Molecular Weight384.79 g/mol
Exact Mass384.09
IUPAC NameN-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
SMILESC=CCOc1c(Cl)cc(/C=N\Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C18H16ClF3N2O2/c1-3-7-26-17-15(19)8-12(9-16(17)25-2)11-23-24-14-6-4-5-13(10-14)18(20,21)22/h3-6,8-11,24H,1,7H2,2H3/b23-11-
InChIKeyVNEBNMZZGWKTRG-KSEXSDGBSA-N
XLogP5.38
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.79
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841660
N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841574
3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 40552935
3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 19578704
N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841663
3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 3559051
2-methoxy-5-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 110841513
N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841650
N-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841727
N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841736
N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841639
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841633

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline (CID 19579409) is N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline is C=CCOc1c(Cl)cc(/C=N\Nc2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The InChIKey is VNEBNMZZGWKTRG-KSEXSDGBSA-N. The full InChI is InChI=1S/C18H16ClF3N2O2/c1-3-7-26-17-15(19)8-12(9-16(17)25-2)11-23-24-14-6-4-5-13(10-14)18(20,21)22/h3-6,8-11,24H,1,7H2,2H3/b23-11-.
What are the key properties of N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline has a molecular weight of 384.79 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 19579409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).