(E)-but-2-enal;2,4-difluoro-N-methylaniline

C11H13F2NO — CID 143382915

IUPAC(E)-but-2-enal;2,4-difluoro-N-methylaniline
SMILESC/C=C/C=O.CNc1ccc(F)cc1F
InChIInChI=1S/C7H7F2N.C4H6O/c1-10-7-3-2-5(8)4-6(7)9;1-2-3-4-5/h2-4,10H,1H3;2-4H,1H3/b;3-2+
InChIKeyFJMBBCHIXFTBFR-ZPYUXNTASA-N
MW213.23 g/mol
LogP2.77
Rot. Bonds2

About (E)-but-2-enal;2,4-difluoro-N-methylaniline

(E)-but-2-enal;2,4-difluoro-N-methylaniline (PubChem CID 143382915) has the molecular formula C11H13F2NO and a molecular weight of 213.23 g/mol. Its IUPAC name is (E)-but-2-enal;2,4-difluoro-N-methylaniline.

Molecular Properties

Compound Name(E)-but-2-enal;2,4-difluoro-N-methylaniline
PubChem CID143382915
Molecular FormulaC11H13F2NO
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(E)-but-2-enal;2,4-difluoro-N-methylaniline
SMILESC/C=C/C=O.CNc1ccc(F)cc1F
InChIInChI=1S/C7H7F2N.C4H6O/c1-10-7-3-2-5(8)4-6(7)9;1-2-3-4-5/h2-4,10H,1H3;2-4H,1H3/b;3-2+
InChIKeyFJMBBCHIXFTBFR-ZPYUXNTASA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-N-methylaniline;methane
CID 157160236
N-(2,4-difluorophenyl)-2-oxoacetamide
CID 115165918
3-(2,4-difluorophenyl)prop-2-enal
CID 2763109
N-(2,4-difluorophenyl)-2-(methylamino)benzamide
CID 23937514
(E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal
CID 143375987
2-chloro-4-fluoro-N-methylaniline
CID 21161232
CID 21341950
CID 21341950
2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde
CID 88617562
4-(difluoromethoxy)-2-fluoro-N-methylaniline
CID 131040110
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
2-fluoro-N-methyl-4-propan-2-ylaniline
CID 58786905

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enal;2,4-difluoro-N-methylaniline?
The IUPAC name of (E)-but-2-enal;2,4-difluoro-N-methylaniline (CID 143382915) is (E)-but-2-enal;2,4-difluoro-N-methylaniline.
What is the SMILES notation for (E)-but-2-enal;2,4-difluoro-N-methylaniline?
The canonical SMILES for (E)-but-2-enal;2,4-difluoro-N-methylaniline is C/C=C/C=O.CNc1ccc(F)cc1F.
What is the InChIKey of (E)-but-2-enal;2,4-difluoro-N-methylaniline?
The InChIKey is FJMBBCHIXFTBFR-ZPYUXNTASA-N. The full InChI is InChI=1S/C7H7F2N.C4H6O/c1-10-7-3-2-5(8)4-6(7)9;1-2-3-4-5/h2-4,10H,1H3;2-4H,1H3/b;3-2+.
What are the key properties of (E)-but-2-enal;2,4-difluoro-N-methylaniline?
(E)-but-2-enal;2,4-difluoro-N-methylaniline has a molecular weight of 213.23 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enal;2,4-difluoro-N-methylaniline is sourced from PubChem (CID 143382915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).