N-(4-amino-5-bromo-3-fluoro-2-methylphenyl)-N-benzyl-2-methylpropanamide

C18H20BrFN2O — CID 170748207

IUPACN-(4-amino-5-bromo-3-fluoro-2-methylphenyl)-N-benzyl-2-methylpropanamide
SMILESCc1c(N(Cc2ccccc2)C(=O)C(C)C)cc(Br)c(N)c1F
InChIInChI=1S/C18H20BrFN2O/c1-11(2)18(23)22(10-13-7-5-4-6-8-13)15-9-14(19)17(21)16(20)12(15)3/h4-9,11H,10,21H2,1-3H3
InChIKeyVREKDTPXXPKBHZ-UHFFFAOYSA-N
MW379.27 g/mol
LogP4.67
Rot. Bonds4

About N-(4-amino-5-bromo-3-fluoro-2-methylphenyl)-N-benzyl-2-methylpropanamide

N-(4-amino-5-bromo-3-fluoro-2-methylphenyl)-N-benzyl-2-methylpropanamide (PubChem CID 170748207) has the molecular formula C18H20BrFN2O and a molecular weight of 379.27 g/mol. Its IUPAC name is N-(4-amino-5-bromo-3-fluoro-2-methylphenyl)-N-benzyl-2-methylpropanamide.

Molecular Properties

Compound NameN-(4-amino-5-bromo-3-fluoro-2-methylphenyl)-N-benzyl-2-methylpropanamide
PubChem CID170748207
Molecular FormulaC18H20BrFN2O
Molecular Weight379.27 g/mol
Exact Mass378.07
IUPAC NameN-(4-amino-5-bromo-3-fluoro-2-methylphenyl)-N-benzyl-2-methylpropanamide
SMILESCc1c(N(Cc2ccccc2)C(=O)C(C)C)cc(Br)c(N)c1F
InChIInChI=1S/C18H20BrFN2O/c1-11(2)18(23)22(10-13-7-5-4-6-8-13)15-9-14(19)17(21)16(20)12(15)3/h4-9,11H,10,21H2,1-3H3
InChIKeyVREKDTPXXPKBHZ-UHFFFAOYSA-N
XLogP4.67
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-5-bromo-3-fluoro-2-methylphenyl)-N-benzyl-2-methylpropanamide?
The IUPAC name of N-(4-amino-5-bromo-3-fluoro-2-methylphenyl)-N-benzyl-2-methylpropanamide (CID 170748207) is N-(4-amino-5-bromo-3-fluoro-2-methylphenyl)-N-benzyl-2-methylpropanamide.
What is the SMILES notation for N-(4-amino-5-bromo-3-fluoro-2-methylphenyl)-N-benzyl-2-methylpropanamide?
The canonical SMILES for N-(4-amino-5-bromo-3-fluoro-2-methylphenyl)-N-benzyl-2-methylpropanamide is Cc1c(N(Cc2ccccc2)C(=O)C(C)C)cc(Br)c(N)c1F.
What is the InChIKey of N-(4-amino-5-bromo-3-fluoro-2-methylphenyl)-N-benzyl-2-methylpropanamide?
The InChIKey is VREKDTPXXPKBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O/c1-11(2)18(23)22(10-13-7-5-4-6-8-13)15-9-14(19)17(21)16(20)12(15)3/h4-9,11H,10,21H2,1-3H3.
What are the key properties of N-(4-amino-5-bromo-3-fluoro-2-methylphenyl)-N-benzyl-2-methylpropanamide?
N-(4-amino-5-bromo-3-fluoro-2-methylphenyl)-N-benzyl-2-methylpropanamide has a molecular weight of 379.27 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-5-bromo-3-fluoro-2-methylphenyl)-N-benzyl-2-methylpropanamide is sourced from PubChem (CID 170748207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).