[(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate

C21H14BrF2NO3 — CID 2798066

IUPAC[(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate
SMILESO=C(NC(=O)c1c(F)cccc1F)OC(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H14BrF2NO3/c22-15-11-9-14(10-12-15)19(13-5-2-1-3-6-13)28-21(27)25-20(26)18-16(23)7-4-8-17(18)24/h1-12,19H,(H,25,26,27)
InChIKeyCOTXAKUVAHQRFB-UHFFFAOYSA-N
MW446.25 g/mol
LogP5.38
Rot. Bonds4

About [(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate

[(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate (PubChem CID 2798066) has the molecular formula C21H14BrF2NO3 and a molecular weight of 446.25 g/mol. Its IUPAC name is [(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate.

Molecular Properties

Compound Name[(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate
PubChem CID2798066
Molecular FormulaC21H14BrF2NO3
Molecular Weight446.25 g/mol
Exact Mass445.01
IUPAC Name[(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate
SMILESO=C(NC(=O)c1c(F)cccc1F)OC(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H14BrF2NO3/c22-15-11-9-14(10-12-15)19(13-5-2-1-3-6-13)28-21(27)25-20(26)18-16(23)7-4-8-17(18)24/h1-12,19H,(H,25,26,27)
InChIKeyCOTXAKUVAHQRFB-UHFFFAOYSA-N
XLogP5.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.25
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-2,6-difluorobenzamide
CID 26072463
N-[(1R)-1-(4-bromophenyl)ethyl]-2,6-difluorobenzamide
CID 26072462
N-(2-amino-2-phenylethyl)-2,6-difluorobenzamide
CID 63120453
N'-(4-bromobenzoyl)-2,6-difluorobenzohydrazide
CID 36702536
(2,6-difluorobenzoyl)carbamic acid;hydrochloride
CID 70544596
N-[(S)-(4-bromophenyl)-phenylmethyl]-3-fluorobenzamide
CID 1315645
N-(4-bromo-2,6-difluorophenyl)-2,6-difluorobenzamide
CID 2197858
2,6-difluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944481
2,6-difluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184322
2-bromo-6-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 103733626
N-acetyl-2,6-difluorobenzamide
CID 2805165
2-(4-bromophenyl)-2-(2-fluoroanilino)acetic acid
CID 54890559

Frequently Asked Questions

What is the IUPAC name of [(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate?
The IUPAC name of [(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate (CID 2798066) is [(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate.
What is the SMILES notation for [(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate?
The canonical SMILES for [(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate is O=C(NC(=O)c1c(F)cccc1F)OC(c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate?
The InChIKey is COTXAKUVAHQRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF2NO3/c22-15-11-9-14(10-12-15)19(13-5-2-1-3-6-13)28-21(27)25-20(26)18-16(23)7-4-8-17(18)24/h1-12,19H,(H,25,26,27).
What are the key properties of [(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate?
[(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate has a molecular weight of 446.25 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromophenyl)-phenylmethyl] N-(2,6-difluorobenzoyl)carbamate is sourced from PubChem (CID 2798066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).