3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid

C30H23Br2Cl2F2NO3 — CID 159892559

IUPAC3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid
SMILESNC(=O)CC(c1ccc(Br)cc1)c1ccc(Cl)c(F)c1.O=C(O)CC(c1ccc(Br)cc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H12BrClFNO.C15H11BrClFO2/c2*16-11-4-1-9(2-5-11)12(8-15(19)20)10-3-6-13(17)14(18)7-10/h1-7,12H,8H2,(H2,19,20);1-7,12H,8H2,(H,19,20)
InChIKeyNUYCWCBPZYWPOK-UHFFFAOYSA-N
MW714.23 g/mol
LogP9.10
Rot. Bonds8

About 3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid

3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid (PubChem CID 159892559) has the molecular formula C30H23Br2Cl2F2NO3 and a molecular weight of 714.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid
PubChem CID159892559
Molecular FormulaC30H23Br2Cl2F2NO3
Molecular Weight714.23 g/mol
Exact Mass710.94
IUPAC Name3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid
SMILESNC(=O)CC(c1ccc(Br)cc1)c1ccc(Cl)c(F)c1.O=C(O)CC(c1ccc(Br)cc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H12BrClFNO.C15H11BrClFO2/c2*16-11-4-1-9(2-5-11)12(8-15(19)20)10-3-6-13(17)14(18)7-10/h1-7,12H,8H2,(H2,19,20);1-7,12H,8H2,(H,19,20)
InChIKeyNUYCWCBPZYWPOK-UHFFFAOYSA-N
XLogP9.10
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.23
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 78974752
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one
CID 58302963
2-(4-chloro-3-fluorophenyl)-2-sulfanylacetamide
CID 173431644
1-(4-bromophenyl)-2-(4-chloro-3-fluorophenyl)ethanol
CID 107883490
(2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 107998151
(3S)-3-(3-chlorophenyl)-3-phenylpropanamide
CID 125467279
[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 138733242
3-(4-chloro-3-fluorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64528321
3-(4-bromophenyl)-3-hydroxypropanamide
CID 11514276
(3R)-3-amino-3-(3-bromo-4-chlorophenyl)propanamide
CID 83230219
3-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823555

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid (CID 159892559) is 3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid is NC(=O)CC(c1ccc(Br)cc1)c1ccc(Cl)c(F)c1.O=C(O)CC(c1ccc(Br)cc1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid?
The InChIKey is NUYCWCBPZYWPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFNO.C15H11BrClFO2/c2*16-11-4-1-9(2-5-11)12(8-15(19)20)10-3-6-13(17)14(18)7-10/h1-7,12H,8H2,(H2,19,20);1-7,12H,8H2,(H,19,20).
What are the key properties of 3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid?
3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid has a molecular weight of 714.23 g/mol, XLogP of 9.10, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid is sourced from PubChem (CID 159892559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).