(2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide

C17H16BrClFNO — CID 24753295

IUPAC(2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide
SMILESCC[C@H](C(=O)NCc1cc(Cl)ccc1F)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrClFNO/c1-2-15(11-3-5-13(18)6-4-11)17(22)21-10-12-9-14(19)7-8-16(12)20/h3-9,15H,2,10H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyUSBHFMVHMZLFBU-HNNXBMFYSA-N
MW384.68 g/mol
LogP5.05
Rot. Bonds5

About (2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide

(2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide (PubChem CID 24753295) has the molecular formula C17H16BrClFNO and a molecular weight of 384.68 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide
PubChem CID24753295
Molecular FormulaC17H16BrClFNO
Molecular Weight384.68 g/mol
Exact Mass383.01
IUPAC Name(2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide
SMILESCC[C@H](C(=O)NCc1cc(Cl)ccc1F)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrClFNO/c1-2-15(11-3-5-13(18)6-4-11)17(22)21-10-12-9-14(19)7-8-16(12)20/h3-9,15H,2,10H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyUSBHFMVHMZLFBU-HNNXBMFYSA-N
XLogP5.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.68
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(1S)-1-[2-[1-[(3S,4R)-4-(4-bromo-2-fluorophenyl)-1-tert-butylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448629
N-[(1S)-1-[2-[1-[(3R,4S)-4-(4-bromo-2-fluorophenyl)-1-tert-butylpyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448631
3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-3-(3-chlorophenyl)piperidine-2,6-dione
CID 44581136
(S)-N-benzyl-2-(4-chlorophenyl)-3-methylbutanamide
CID 8713297
4-bromo-N-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]benzamide
CID 42910406
N-(2-chlorobenzyl)-2-phenylbutanamide
CID 2923714
N-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)acetamide
CID 2682690
N-[1-(3-chlorophenyl)ethyl]-2-(3-fluorophenyl)acetamide
CID 42905870
N-[(3,5-dibromophenyl)methyl]-3-(3,4-dichlorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
CID 10348256
2-(4-chlorophenyl)-N-[(5-ethyl-2-fluorophenyl)methyl]butanamide
CID 11515505
2-(3-chlorophenyl)-N-[(5-ethyl-2-fluorophenyl)methyl]butanamide
CID 11522835
(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide
CID 11602729

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide?
The IUPAC name of (2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide (CID 24753295) is (2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide?
The canonical SMILES for (2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide is CC[C@H](C(=O)NCc1cc(Cl)ccc1F)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide?
The InChIKey is USBHFMVHMZLFBU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16BrClFNO/c1-2-15(11-3-5-13(18)6-4-11)17(22)21-10-12-9-14(19)7-8-16(12)20/h3-9,15H,2,10H2,1H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide?
(2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide has a molecular weight of 384.68 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 24753295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).