1-[(7-bromodibenzofuran-3-carbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid

C20H16BrF2NO4 — CID 166666855

IUPAC1-[(7-bromodibenzofuran-3-carbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC(F)(F)CC1)c1ccc2c(c1)oc1cc(Br)ccc12
InChIInChI=1S/C20H16BrF2NO4/c21-12-2-4-14-13-3-1-11(9-15(13)28-16(14)10-12)17(25)24-19(18(26)27)5-7-20(22,23)8-6-19/h1-4,9-10H,5-8H2,(H,24,25)(H,26,27)
InChIKeySDGRUFODDNSUDD-UHFFFAOYSA-N
MW452.25 g/mol
LogP5.11
Rot. Bonds3

About 1-[(7-bromodibenzofuran-3-carbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid

1-[(7-bromodibenzofuran-3-carbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 166666855) has the molecular formula C20H16BrF2NO4 and a molecular weight of 452.25 g/mol. Its IUPAC name is 1-[(7-bromodibenzofuran-3-carbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(7-bromodibenzofuran-3-carbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID166666855
Molecular FormulaC20H16BrF2NO4
Molecular Weight452.25 g/mol
Exact Mass451.02
IUPAC Name1-[(7-bromodibenzofuran-3-carbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC(F)(F)CC1)c1ccc2c(c1)oc1cc(Br)ccc12
InChIInChI=1S/C20H16BrF2NO4/c21-12-2-4-14-13-3-1-11(9-15(13)28-16(14)10-12)17(25)24-19(18(26)27)5-7-20(22,23)8-6-19/h1-4,9-10H,5-8H2,(H,24,25)(H,26,27)
InChIKeySDGRUFODDNSUDD-UHFFFAOYSA-N
XLogP5.11
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.25
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-dibromobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 114368106
4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280104
4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 167793239
1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid
CID 65452808
1-[(4-bromo-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329492
7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
CID 166677303
1-[[4-(trifluoromethyl)benzoyl]amino]cyclopropane-1-carboxylic acid
CID 65451385
1-[(3,5-difluorobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 65450763
1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid
CID 107332634
3-[(4-bromo-3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889400
3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925896
3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid
CID 107971497

Frequently Asked Questions

What is the IUPAC name of 1-[(7-bromodibenzofuran-3-carbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(7-bromodibenzofuran-3-carbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid (CID 166666855) is 1-[(7-bromodibenzofuran-3-carbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(7-bromodibenzofuran-3-carbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(7-bromodibenzofuran-3-carbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCC(F)(F)CC1)c1ccc2c(c1)oc1cc(Br)ccc12.
What is the InChIKey of 1-[(7-bromodibenzofuran-3-carbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is SDGRUFODDNSUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2NO4/c21-12-2-4-14-13-3-1-11(9-15(13)28-16(14)10-12)17(25)24-19(18(26)27)5-7-20(22,23)8-6-19/h1-4,9-10H,5-8H2,(H,24,25)(H,26,27).
What are the key properties of 1-[(7-bromodibenzofuran-3-carbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid?
1-[(7-bromodibenzofuran-3-carbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 452.25 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-bromodibenzofuran-3-carbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 166666855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).