(Z)-1-N-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(6-fluoro-2-pyridinyl)oxy]prop-1-ene-1,2-diamine

C15H13ClF3N3O2 — CID 130321529

IUPAC(Z)-1-N-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(6-fluoro-2-pyridinyl)oxy]prop-1-ene-1,2-diamine
SMILESN/C(=C\Nc1ccc(Cl)c(OC(F)F)c1)COc1cccc(F)n1
InChIInChI=1S/C15H13ClF3N3O2/c16-11-5-4-10(6-12(11)24-15(18)19)21-7-9(20)8-23-14-3-1-2-13(17)22-14/h1-7,15,21H,8,20H2/b9-7-
InChIKeyJUSVNXODKJXHHC-CLFYSBASSA-N
MW359.74 g/mol
LogP3.77
Rot. Bonds7

About (Z)-1-N-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(6-fluoro-2-pyridinyl)oxy]prop-1-ene-1,2-diamine

(Z)-1-N-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(6-fluoro-2-pyridinyl)oxy]prop-1-ene-1,2-diamine (PubChem CID 130321529) has the molecular formula C15H13ClF3N3O2 and a molecular weight of 359.74 g/mol. Its IUPAC name is (Z)-1-N-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(6-fluoro-2-pyridinyl)oxy]prop-1-ene-1,2-diamine.

Molecular Properties

Compound Name(Z)-1-N-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(6-fluoro-2-pyridinyl)oxy]prop-1-ene-1,2-diamine
PubChem CID130321529
Molecular FormulaC15H13ClF3N3O2
Molecular Weight359.74 g/mol
Exact Mass359.06
IUPAC Name(Z)-1-N-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(6-fluoro-2-pyridinyl)oxy]prop-1-ene-1,2-diamine
SMILESN/C(=C\Nc1ccc(Cl)c(OC(F)F)c1)COc1cccc(F)n1
InChIInChI=1S/C15H13ClF3N3O2/c16-11-5-4-10(6-12(11)24-15(18)19)21-7-9(20)8-23-14-3-1-2-13(17)22-14/h1-7,15,21H,8,20H2/b9-7-
InChIKeyJUSVNXODKJXHHC-CLFYSBASSA-N
XLogP3.77
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.74
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(6-fluoro-2-pyridinyl)oxy]prop-1-ene-1,2-diamine?
The IUPAC name of (Z)-1-N-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(6-fluoro-2-pyridinyl)oxy]prop-1-ene-1,2-diamine (CID 130321529) is (Z)-1-N-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(6-fluoro-2-pyridinyl)oxy]prop-1-ene-1,2-diamine.
What is the SMILES notation for (Z)-1-N-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(6-fluoro-2-pyridinyl)oxy]prop-1-ene-1,2-diamine?
The canonical SMILES for (Z)-1-N-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(6-fluoro-2-pyridinyl)oxy]prop-1-ene-1,2-diamine is N/C(=C\Nc1ccc(Cl)c(OC(F)F)c1)COc1cccc(F)n1.
What is the InChIKey of (Z)-1-N-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(6-fluoro-2-pyridinyl)oxy]prop-1-ene-1,2-diamine?
The InChIKey is JUSVNXODKJXHHC-CLFYSBASSA-N. The full InChI is InChI=1S/C15H13ClF3N3O2/c16-11-5-4-10(6-12(11)24-15(18)19)21-7-9(20)8-23-14-3-1-2-13(17)22-14/h1-7,15,21H,8,20H2/b9-7-.
What are the key properties of (Z)-1-N-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(6-fluoro-2-pyridinyl)oxy]prop-1-ene-1,2-diamine?
(Z)-1-N-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(6-fluoro-2-pyridinyl)oxy]prop-1-ene-1,2-diamine has a molecular weight of 359.74 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(6-fluoro-2-pyridinyl)oxy]prop-1-ene-1,2-diamine is sourced from PubChem (CID 130321529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).