(Z)-2-(4-chloro-2,5-difluorophenyl)-3-(dimethylamino)prop-2-enal

C11H10ClF2NO — CID 168949635

IUPAC(Z)-2-(4-chloro-2,5-difluorophenyl)-3-(dimethylamino)prop-2-enal
SMILESCN(C)/C=C(\C=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C11H10ClF2NO/c1-15(2)5-7(6-16)8-3-11(14)9(12)4-10(8)13/h3-6H,1-2H3/b7-5+
InChIKeyBFYWIEBFGXSQRH-FNORWQNLSA-N
MW245.66 g/mol
LogP2.72
Rot. Bonds3

About (Z)-2-(4-chloro-2,5-difluorophenyl)-3-(dimethylamino)prop-2-enal

(Z)-2-(4-chloro-2,5-difluorophenyl)-3-(dimethylamino)prop-2-enal (PubChem CID 168949635) has the molecular formula C11H10ClF2NO and a molecular weight of 245.66 g/mol. Its IUPAC name is (Z)-2-(4-chloro-2,5-difluorophenyl)-3-(dimethylamino)prop-2-enal.

Molecular Properties

Compound Name(Z)-2-(4-chloro-2,5-difluorophenyl)-3-(dimethylamino)prop-2-enal
PubChem CID168949635
Molecular FormulaC11H10ClF2NO
Molecular Weight245.66 g/mol
Exact Mass245.04
IUPAC Name(Z)-2-(4-chloro-2,5-difluorophenyl)-3-(dimethylamino)prop-2-enal
SMILESCN(C)/C=C(\C=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C11H10ClF2NO/c1-15(2)5-7(6-16)8-3-11(14)9(12)4-10(8)13/h3-6H,1-2H3/b7-5+
InChIKeyBFYWIEBFGXSQRH-FNORWQNLSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,5-difluorophenyl)-2-methylprop-1-en-1-ol
CID 164945789
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166420
2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
CID 117314948
(2-chloro-4,5-difluorophenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 107475698
1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone
CID 114974728
4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide
CID 82771799
1-(4-chloro-2,5-difluorophenyl)undecan-1-one
CID 114968948
1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone
CID 84787100
(4-chloro-2,5-difluorophenyl)-(2,3,5,6-tetramethylphenyl)methanone
CID 82772594
3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one
CID 84787105
N'-amino-4-chloro-2,5-difluorobenzenecarboximidamide
CID 82771669
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal
CID 131866147

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chloro-2,5-difluorophenyl)-3-(dimethylamino)prop-2-enal?
The IUPAC name of (Z)-2-(4-chloro-2,5-difluorophenyl)-3-(dimethylamino)prop-2-enal (CID 168949635) is (Z)-2-(4-chloro-2,5-difluorophenyl)-3-(dimethylamino)prop-2-enal.
What is the SMILES notation for (Z)-2-(4-chloro-2,5-difluorophenyl)-3-(dimethylamino)prop-2-enal?
The canonical SMILES for (Z)-2-(4-chloro-2,5-difluorophenyl)-3-(dimethylamino)prop-2-enal is CN(C)/C=C(\C=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of (Z)-2-(4-chloro-2,5-difluorophenyl)-3-(dimethylamino)prop-2-enal?
The InChIKey is BFYWIEBFGXSQRH-FNORWQNLSA-N. The full InChI is InChI=1S/C11H10ClF2NO/c1-15(2)5-7(6-16)8-3-11(14)9(12)4-10(8)13/h3-6H,1-2H3/b7-5+.
What are the key properties of (Z)-2-(4-chloro-2,5-difluorophenyl)-3-(dimethylamino)prop-2-enal?
(Z)-2-(4-chloro-2,5-difluorophenyl)-3-(dimethylamino)prop-2-enal has a molecular weight of 245.66 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chloro-2,5-difluorophenyl)-3-(dimethylamino)prop-2-enal is sourced from PubChem (CID 168949635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).