[3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid

C18H17BrFNO3 — CID 139484622

IUPAC[3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid
SMILESCC(C)(C)c1c(NC(=O)O)ccc(C(=O)c2ccc(F)cc2)c1Br
InChIInChI=1S/C18H17BrFNO3/c1-18(2,3)14-13(21-17(23)24)9-8-12(15(14)19)16(22)10-4-6-11(20)7-5-10/h4-9,21H,1-3H3,(H,23,24)
InChIKeyJXMHOXQNDUGYKC-UHFFFAOYSA-N
MW394.24 g/mol
LogP5.21
Rot. Bonds3

About [3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid

[3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid (PubChem CID 139484622) has the molecular formula C18H17BrFNO3 and a molecular weight of 394.24 g/mol. Its IUPAC name is [3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid
PubChem CID139484622
Molecular FormulaC18H17BrFNO3
Molecular Weight394.24 g/mol
Exact Mass393.04
IUPAC Name[3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid
SMILESCC(C)(C)c1c(NC(=O)O)ccc(C(=O)c2ccc(F)cc2)c1Br
InChIInChI=1S/C18H17BrFNO3/c1-18(2,3)14-13(21-17(23)24)9-8-12(15(14)19)16(22)10-4-6-11(20)7-5-10/h4-9,21H,1-3H3,(H,23,24)
InChIKeyJXMHOXQNDUGYKC-UHFFFAOYSA-N
XLogP5.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.24
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-bromo-2-(4-fluorobenzoyl)-4-methylphenyl]acetamide
CID 156879941
4-bromo-2-(4-fluorobenzoyl)benzoic acid
CID 22175464
[2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate
CID 156598473
(3-amino-2-tert-butylphenyl)carbamic acid
CID 151705129
N-(2-benzoyl-4-methylphenyl)-2,2,2-trifluoroacetamide
CID 4702291
(2-benzoyl-4-fluorophenyl)-(4-fluorophenyl)methanone
CID 139633468
(4-fluoro-2-methylphenyl)-(4-methylphenyl)methanone
CID 12739979
N-[4-chloro-2-(4-fluorobenzoyl)phenyl]-4-fluorobenzamide
CID 67505636
N-(2-bromo-4-fluorophenyl)-4-fluoro-2-methylbenzamide
CID 112702520
4-tert-butyl-N-[2-[(4-fluorobenzoyl)amino]phenyl]benzamide
CID 10500600
2-bromo-1-(4-fluorophenyl)-2-methylpropan-1-one
CID 13113175
N-(3-tert-butyl-2-fluoro-4-methylphenyl)benzamide
CID 170149203

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid?
The IUPAC name of [3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid (CID 139484622) is [3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid.
What is the SMILES notation for [3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid?
The canonical SMILES for [3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid is CC(C)(C)c1c(NC(=O)O)ccc(C(=O)c2ccc(F)cc2)c1Br.
What is the InChIKey of [3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid?
The InChIKey is JXMHOXQNDUGYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO3/c1-18(2,3)14-13(21-17(23)24)9-8-12(15(14)19)16(22)10-4-6-11(20)7-5-10/h4-9,21H,1-3H3,(H,23,24).
What are the key properties of [3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid?
[3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid has a molecular weight of 394.24 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid is sourced from PubChem (CID 139484622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).