(Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine

C13H14ClF2N5O2 — CID 130321032

IUPAC(Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine
SMILESN/C(=C\N(N)c1ccc(Cl)c(OC(F)F)c1)CNc1ncco1
InChIInChI=1S/C13H14ClF2N5O2/c14-10-2-1-9(5-11(10)23-12(15)16)21(18)7-8(17)6-20-13-19-3-4-22-13/h1-5,7,12H,6,17-18H2,(H,19,20)/b8-7-
InChIKeyUECKJXNWMGTVPW-FPLPWBNLSA-N
MW345.74 g/mol
LogP2.52
Rot. Bonds7

About (Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine

(Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine (PubChem CID 130321032) has the molecular formula C13H14ClF2N5O2 and a molecular weight of 345.74 g/mol. Its IUPAC name is (Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine.

Molecular Properties

Compound Name(Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine
PubChem CID130321032
Molecular FormulaC13H14ClF2N5O2
Molecular Weight345.74 g/mol
Exact Mass345.08
IUPAC Name(Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine
SMILESN/C(=C\N(N)c1ccc(Cl)c(OC(F)F)c1)CNc1ncco1
InChIInChI=1S/C13H14ClF2N5O2/c14-10-2-1-9(5-11(10)23-12(15)16)21(18)7-8(17)6-20-13-19-3-4-22-13/h1-5,7,12H,6,17-18H2,(H,19,20)/b8-7-
InChIKeyUECKJXNWMGTVPW-FPLPWBNLSA-N
XLogP2.52
TPSA102.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 (Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine?
The IUPAC name of (Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine (CID 130321032) is (Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine.
What is the SMILES notation for (Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine?
The canonical SMILES for (Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine is N/C(=C\N(N)c1ccc(Cl)c(OC(F)F)c1)CNc1ncco1.
What is the InChIKey of (Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine?
The InChIKey is UECKJXNWMGTVPW-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H14ClF2N5O2/c14-10-2-1-9(5-11(10)23-12(15)16)21(18)7-8(17)6-20-13-19-3-4-22-13/h1-5,7,12H,6,17-18H2,(H,19,20)/b8-7-.
What are the key properties of (Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine?
(Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine has a molecular weight of 345.74 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine is sourced from PubChem (CID 130321032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).