N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide

C14H19BrFNO — CID 114164806

IUPACN-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide
SMILESCCC(CC)(CBr)CNC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H19BrFNO/c1-3-14(4-2,9-15)10-17-13(18)11-5-7-12(16)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyQPESDKQNZMJJIW-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.76
Rot. Bonds6

About N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide

N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide (PubChem CID 114164806) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide
PubChem CID114164806
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC NameN-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide
SMILESCCC(CC)(CBr)CNC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H19BrFNO/c1-3-14(4-2,9-15)10-17-13(18)11-5-7-12(16)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyQPESDKQNZMJJIW-UHFFFAOYSA-N
XLogP3.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide
CID 114164719
N-[2-(bromomethyl)-2-ethylbutyl]-2,4-difluorobenzamide
CID 106255574
4-fluoro-N-(2-hydroxy-2-methylbutyl)benzamide
CID 65107691
N-[2-(bromomethyl)-2-ethylbutyl]-3,5-dihydroxybenzamide
CID 106255765
N-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-3-methylbenzamide
CID 106255744
N-[2-(bromomethyl)-2-ethylbutyl]-3-chlorobenzamide
CID 106254903
N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-4-methylbenzamide
CID 106255437
4-fluoro-N-(2-hydroxy-2-methylpentyl)benzamide
CID 113240357
N-[2-(bromomethyl)-2-ethylbutyl]-2-chlorobenzamide
CID 106254725
N-[2-(bromomethyl)-2-ethylbutyl]-2,4-difluoro-5-methylbenzamide
CID 106254991
4-fluoro-N-[5-methyl-2,2-bis(2-methylpropyl)hexyl]benzamide
CID 123815567
N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide
CID 106253561

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide?
The IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide (CID 114164806) is N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide is CCC(CC)(CBr)CNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide?
The InChIKey is QPESDKQNZMJJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-3-14(4-2,9-15)10-17-13(18)11-5-7-12(16)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide?
N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide has a molecular weight of 316.21 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide is sourced from PubChem (CID 114164806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).