(NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine

C21H17BrClFN2O — CID 87096987

IUPAC(NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine
SMILESC/C(=N/O)C(c1ccc(Br)cc1)(c1ccnc(C)c1)c1ccc(Cl)cc1F
InChIInChI=1S/C21H17BrClFN2O/c1-13-11-16(9-10-25-13)21(14(2)26-27,15-3-5-17(22)6-4-15)19-8-7-18(23)12-20(19)24/h3-12,27H,1-2H3/b26-14-
InChIKeyVHLKOVHNGKYTLX-WGARJPEWSA-N
MW447.74 g/mol
LogP6.13
Rot. Bonds4

About (NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine

(NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine (PubChem CID 87096987) has the molecular formula C21H17BrClFN2O and a molecular weight of 447.74 g/mol. Its IUPAC name is (NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine
PubChem CID87096987
Molecular FormulaC21H17BrClFN2O
Molecular Weight447.74 g/mol
Exact Mass446.02
IUPAC Name(NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine
SMILESC/C(=N/O)C(c1ccc(Br)cc1)(c1ccnc(C)c1)c1ccc(Cl)cc1F
InChIInChI=1S/C21H17BrClFN2O/c1-13-11-16(9-10-25-13)21(14(2)26-27,15-3-5-17(22)6-4-15)19-8-7-18(23)12-20(19)24/h3-12,27H,1-2H3/b26-14-
InChIKeyVHLKOVHNGKYTLX-WGARJPEWSA-N
XLogP6.13
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.74
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine (CID 87096987) is (NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine is C/C(=N/O)C(c1ccc(Br)cc1)(c1ccnc(C)c1)c1ccc(Cl)cc1F.
What is the InChIKey of (NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine?
The InChIKey is VHLKOVHNGKYTLX-WGARJPEWSA-N. The full InChI is InChI=1S/C21H17BrClFN2O/c1-13-11-16(9-10-25-13)21(14(2)26-27,15-3-5-17(22)6-4-15)19-8-7-18(23)12-20(19)24/h3-12,27H,1-2H3/b26-14-.
What are the key properties of (NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine?
(NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine has a molecular weight of 447.74 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine is sourced from PubChem (CID 87096987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).