N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C20H14Br2F3N3O — CID 126070396

IUPACN-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(N/N=C\c2ccc(OCc3ccc(Br)cc3)c(Br)c2)nc1
InChIInChI=1S/C20H14Br2F3N3O/c21-16-5-1-13(2-6-16)12-29-18-7-3-14(9-17(18)22)10-27-28-19-8-4-15(11-26-19)20(23,24)25/h1-11H,12H2,(H,26,28)/b27-10-
InChIKeyBESZCCQXUFQTFM-NCAUGAEKSA-N
MW529.15 g/mol
LogP6.65
Rot. Bonds6

About N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 126070396) has the molecular formula C20H14Br2F3N3O and a molecular weight of 529.15 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID126070396
Molecular FormulaC20H14Br2F3N3O
Molecular Weight529.15 g/mol
Exact Mass526.95
IUPAC NameN-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(N/N=C\c2ccc(OCc3ccc(Br)cc3)c(Br)c2)nc1
InChIInChI=1S/C20H14Br2F3N3O/c21-16-5-1-13(2-6-16)12-29-18-7-3-14(9-17(18)22)10-27-28-19-8-4-15(11-26-19)20(23,24)25/h1-11H,12H2,(H,26,28)/b27-10-
InChIKeyBESZCCQXUFQTFM-NCAUGAEKSA-N
XLogP6.65
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.15
LogP ≤ 56.65
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)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126110455
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126106180
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126103627
N-[(Z)-[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107094
N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126082411
N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126112328
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
CID 5004761
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126080463
5-[[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3482441
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126106639
N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126123482
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107390

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 126070396) is N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1ccc(N/N=C\c2ccc(OCc3ccc(Br)cc3)c(Br)c2)nc1.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is BESZCCQXUFQTFM-NCAUGAEKSA-N. The full InChI is InChI=1S/C20H14Br2F3N3O/c21-16-5-1-13(2-6-16)12-29-18-7-3-14(9-17(18)22)10-27-28-19-8-4-15(11-26-19)20(23,24)25/h1-11H,12H2,(H,26,28)/b27-10-.
What are the key properties of N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 529.15 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 126070396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).