N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide

C16H12Cl2FNO — CID 5049384

IUPACN-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2FNO/c17-14-7-3-12(9-15(14)18)10-20-16(21)8-4-11-1-5-13(19)6-2-11/h1-9H,10H2,(H,20,21)
InChIKeyTWKLGTSLISLJHX-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.46
Rot. Bonds4

About N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide

N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 5049384) has the molecular formula C16H12Cl2FNO and a molecular weight of 324.18 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID5049384
Molecular FormulaC16H12Cl2FNO
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2FNO/c17-14-7-3-12(9-15(14)18)10-20-16(21)8-4-11-1-5-13(19)6-2-11/h1-9H,10H2,(H,20,21)
InChIKeyTWKLGTSLISLJHX-UHFFFAOYSA-N
XLogP4.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 123282464
N-[(3,4-dichlorophenyl)methyl]-3-[4-(3-fluoropropoxy)phenyl]prop-2-enamide
CID 5129558
3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 3261410
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
3-[4-[(4-bromophenyl)methoxy]phenyl]-N-[(3,4-dichlorophenyl)methyl]prop-2-enamide
CID 3696314
(E)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 790889
3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 887747
4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052074
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide
CID 123973637
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide (CID 5049384) is N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide is O=C(C=Cc1ccc(F)cc1)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is TWKLGTSLISLJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FNO/c17-14-7-3-12(9-15(14)18)10-20-16(21)8-4-11-1-5-13(19)6-2-11/h1-9H,10H2,(H,20,21).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide?
N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 324.18 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 5049384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).