N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline

C18H18F3N3O4 — CID 110841639

IUPACN-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
SMILESCOc1cc(C=NNc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C18H18F3N3O4/c1-11(2)28-17-15(24(25)26)7-12(8-16(17)27-3)10-22-23-14-6-4-5-13(9-14)18(19,20)21/h4-11,23H,1-3H3
InChIKeySWKLICFQQSEGKD-UHFFFAOYSA-N
MW397.35 g/mol
LogP4.86
Rot. Bonds7

About N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline

N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline (PubChem CID 110841639) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
PubChem CID110841639
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC NameN-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
SMILESCOc1cc(C=NNc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C18H18F3N3O4/c1-11(2)28-17-15(24(25)26)7-12(8-16(17)27-3)10-22-23-14-6-4-5-13(9-14)18(19,20)21/h4-11,23H,1-3H3
InChIKeySWKLICFQQSEGKD-UHFFFAOYSA-N
XLogP4.86
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110840312
N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841650
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841633
N-[(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841928
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841926
1-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylurea
CID 110508811
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841922
N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841663
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 19579409
6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788801
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4312607
2-methoxy-5-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 110841513

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline (CID 110841639) is N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline is COc1cc(C=NNc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1OC(C)C.
What is the InChIKey of N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The InChIKey is SWKLICFQQSEGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-11(2)28-17-15(24(25)26)7-12(8-16(17)27-3)10-22-23-14-6-4-5-13(9-14)18(19,20)21/h4-11,23H,1-3H3.
What are the key properties of N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline has a molecular weight of 397.35 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 110841639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).