N-(1,1-difluoro-3-hydroxypropyl)-N-[(Z)-3-methyliminobut-1-enyl]formamide

C9H14F2N2O2 — CID 134388610

IUPACN-(1,1-difluoro-3-hydroxypropyl)-N-[(Z)-3-methyliminobut-1-enyl]formamide
SMILESC/N=C(C)/C=C\N(C=O)C(F)(F)CCO
InChIInChI=1S/C9H14F2N2O2/c1-8(12-2)3-5-13(7-15)9(10,11)4-6-14/h3,5,7,14H,4,6H2,1-2H3/b5-3-,12-8+
InChIKeyYZHILDDCGLKLDE-VRMADBIASA-N
MW220.22 g/mol
LogP1.02
Rot. Bonds6

About N-(1,1-difluoro-3-hydroxypropyl)-N-[(Z)-3-methyliminobut-1-enyl]formamide

N-(1,1-difluoro-3-hydroxypropyl)-N-[(Z)-3-methyliminobut-1-enyl]formamide (PubChem CID 134388610) has the molecular formula C9H14F2N2O2 and a molecular weight of 220.22 g/mol. Its IUPAC name is N-(1,1-difluoro-3-hydroxypropyl)-N-[(Z)-3-methyliminobut-1-enyl]formamide.

Molecular Properties

Compound NameN-(1,1-difluoro-3-hydroxypropyl)-N-[(Z)-3-methyliminobut-1-enyl]formamide
PubChem CID134388610
Molecular FormulaC9H14F2N2O2
Molecular Weight220.22 g/mol
Exact Mass220.10
IUPAC NameN-(1,1-difluoro-3-hydroxypropyl)-N-[(Z)-3-methyliminobut-1-enyl]formamide
SMILESC/N=C(C)/C=C\N(C=O)C(F)(F)CCO
InChIInChI=1S/C9H14F2N2O2/c1-8(12-2)3-5-13(7-15)9(10,11)4-6-14/h3,5,7,14H,4,6H2,1-2H3/b5-3-,12-8+
InChIKeyYZHILDDCGLKLDE-VRMADBIASA-N
XLogP1.02
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-difluoro-3-hydroxypropyl)-N-[(Z)-3-methyliminobut-1-enyl]formamide?
The IUPAC name of N-(1,1-difluoro-3-hydroxypropyl)-N-[(Z)-3-methyliminobut-1-enyl]formamide (CID 134388610) is N-(1,1-difluoro-3-hydroxypropyl)-N-[(Z)-3-methyliminobut-1-enyl]formamide.
What is the SMILES notation for N-(1,1-difluoro-3-hydroxypropyl)-N-[(Z)-3-methyliminobut-1-enyl]formamide?
The canonical SMILES for N-(1,1-difluoro-3-hydroxypropyl)-N-[(Z)-3-methyliminobut-1-enyl]formamide is C/N=C(C)/C=C\N(C=O)C(F)(F)CCO.
What is the InChIKey of N-(1,1-difluoro-3-hydroxypropyl)-N-[(Z)-3-methyliminobut-1-enyl]formamide?
The InChIKey is YZHILDDCGLKLDE-VRMADBIASA-N. The full InChI is InChI=1S/C9H14F2N2O2/c1-8(12-2)3-5-13(7-15)9(10,11)4-6-14/h3,5,7,14H,4,6H2,1-2H3/b5-3-,12-8+.
What are the key properties of N-(1,1-difluoro-3-hydroxypropyl)-N-[(Z)-3-methyliminobut-1-enyl]formamide?
N-(1,1-difluoro-3-hydroxypropyl)-N-[(Z)-3-methyliminobut-1-enyl]formamide has a molecular weight of 220.22 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-difluoro-3-hydroxypropyl)-N-[(Z)-3-methyliminobut-1-enyl]formamide is sourced from PubChem (CID 134388610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).