(E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal

C10H9ClFNO — CID 143375987

IUPAC(E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal
SMILESCNc1cc(F)ccc1/C(Cl)=C\C=O
InChIInChI=1S/C10H9ClFNO/c1-13-10-6-7(12)2-3-8(10)9(11)4-5-14/h2-6,13H,1H3/b9-4+
InChIKeyRNCCNSRKMZYZAD-RUDMXATFSA-N
MW213.64 g/mol
LogP2.65
Rot. Bonds3

About (E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal

(E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal (PubChem CID 143375987) has the molecular formula C10H9ClFNO and a molecular weight of 213.64 g/mol. Its IUPAC name is (E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal
PubChem CID143375987
Molecular FormulaC10H9ClFNO
Molecular Weight213.64 g/mol
Exact Mass213.04
IUPAC Name(E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal
SMILESCNc1cc(F)ccc1/C(Cl)=C\C=O
InChIInChI=1S/C10H9ClFNO/c1-13-10-6-7(12)2-3-8(10)9(11)4-5-14/h2-6,13H,1H3/b9-4+
InChIKeyRNCCNSRKMZYZAD-RUDMXATFSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 52.65
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

2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone
CID 19978465
2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde
CID 88617562
1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate
CID 57048356
(E)-but-2-enal;2,4-difluoro-N-methylaniline
CID 143382915
2-chloro-4-fluoro-N-methylaniline
CID 21161232
5-chloro-N-(2,5-difluorophenyl)-2-(methylamino)benzamide
CID 62172768
2,4-difluoro-N-methylaniline;methane
CID 157160236
4-fluoro-2-(methylsulfamoylamino)benzoic acid
CID 114805322
N-(5-fluoro-2-methylphenyl)-6-methyl-4-(methylamino)pyridine-3-carboxamide
CID 81236103
N-[4-fluoro-2-(methylamino)phenyl]benzamide
CID 174747297
5-fluoro-N-methyl-2-[1-[methyl-[(4-methyloxan-4-yl)methyl]amino]ethenyl]aniline
CID 90926661
1-[4-fluoro-2-(methylaminomethyl)phenyl]ethanone
CID 144854306

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal?
The IUPAC name of (E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal (CID 143375987) is (E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal?
The canonical SMILES for (E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal is CNc1cc(F)ccc1/C(Cl)=C\C=O.
What is the InChIKey of (E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal?
The InChIKey is RNCCNSRKMZYZAD-RUDMXATFSA-N. The full InChI is InChI=1S/C10H9ClFNO/c1-13-10-6-7(12)2-3-8(10)9(11)4-5-14/h2-6,13H,1H3/b9-4+.
What are the key properties of (E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal?
(E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal has a molecular weight of 213.64 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal is sourced from PubChem (CID 143375987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).