benzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate

C16H13BrF3NO2 — CID 164675539

IUPACbenzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate
SMILESO=C(OCc1ccccc1)[C@@H](Nc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H13BrF3NO2/c17-12-6-8-13(9-7-12)21-14(16(18,19)20)15(22)23-10-11-4-2-1-3-5-11/h1-9,14,21H,10H2/t14-/m1/s1
InChIKeyWIZJFVQYAQKBDP-CQSZACIVSA-N
MW388.18 g/mol
LogP4.54
Rot. Bonds5

About benzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate

benzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate (PubChem CID 164675539) has the molecular formula C16H13BrF3NO2 and a molecular weight of 388.18 g/mol. Its IUPAC name is benzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate
PubChem CID164675539
Molecular FormulaC16H13BrF3NO2
Molecular Weight388.18 g/mol
Exact Mass387.01
IUPAC Namebenzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate
SMILESO=C(OCc1ccccc1)[C@@H](Nc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H13BrF3NO2/c17-12-6-8-13(9-7-12)21-14(16(18,19)20)15(22)23-10-11-4-2-1-3-5-11/h1-9,14,21H,10H2/t14-/m1/s1
InChIKeyWIZJFVQYAQKBDP-CQSZACIVSA-N
XLogP4.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.18
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate
CID 146167787
benzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate
CID 164673379
(2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate
CID 164675806
(2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one
CID 102433362
benzyl (2S)-2-anilinopropanoate
CID 21117728
Benzyl 2-anilinoacetate
CID 21693963
Benzyl 2-(4-methylanilino)acetate
CID 60721801
3-(4-Bromo-2-fluoroanilino)-5-phenyl-5-propan-2-yloxolan-2-one
CID 10157306
[(3-Anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate
CID 13080361
1-[3-(N-chloroanilino)phenyl]prop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate
CID 13106622
Benzyl 2-((2-Fluorophenyl)amino)acetate
CID 18929217
1-Phenylprop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate
CID 53861309

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate?
The IUPAC name of benzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate (CID 164675539) is benzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for benzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate?
The canonical SMILES for benzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate is O=C(OCc1ccccc1)[C@@H](Nc1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of benzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate?
The InChIKey is WIZJFVQYAQKBDP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H13BrF3NO2/c17-12-6-8-13(9-7-12)21-14(16(18,19)20)15(22)23-10-11-4-2-1-3-5-11/h1-9,14,21H,10H2/t14-/m1/s1.
What are the key properties of benzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate?
benzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate has a molecular weight of 388.18 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 164675539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).