N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide

C14H19ClFNO — CID 114149338

IUPACN-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(C)(C)CCCl)c1F
InChIInChI=1S/C14H19ClFNO/c1-10-5-4-6-11(12(10)16)13(18)17-9-14(2,3)7-8-15/h4-6H,7-9H2,1-3H3,(H,17,18)
InChIKeyUAEISDGOVJCUEX-UHFFFAOYSA-N
MW271.76 g/mol
LogP3.52
Rot. Bonds5

About N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide

N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide (PubChem CID 114149338) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide
PubChem CID114149338
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(C)(C)CCCl)c1F
InChIInChI=1S/C14H19ClFNO/c1-10-5-4-6-11(12(10)16)13(18)17-9-14(2,3)7-8-15/h4-6H,7-9H2,1-3H3,(H,17,18)
InChIKeyUAEISDGOVJCUEX-UHFFFAOYSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.52
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-(2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide
CID 103461119
N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-(trifluoromethyl)benzamide
CID 106142634
N-(4-chloro-2,2-dimethylbutyl)-2,3,4-trifluorobenzamide
CID 106142636
N-(5-chloro-2,2-dimethylpentyl)-2,6-dimethylbenzamide
CID 114149603
N-(5-chloro-2,2-dimethylpentyl)-3-hydroxy-2-methylbenzamide
CID 106144803
5-chloro-N-(4-chloro-2,2-dimethylbutyl)-2-fluorobenzamide
CID 106143106
N-(4-chloro-2,2-dimethylbutyl)-2-hydroxy-3-methoxybenzamide
CID 114149304
N-(3-amino-2,2-dimethylpropyl)-2,3-difluorobenzamide
CID 115365588
2-amino-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzamide
CID 106139307
N-(4-chloro-2,2-dimethylbutyl)-5-fluoro-2-hydroxybenzamide
CID 106142770
N-(4-bromo-2,2-dimethylbutyl)-2-fluoro-3-(trifluoromethyl)benzamide
CID 106143455
N-(3-amino-2,2-dimethylpropyl)-2-hydroxy-3-methylbenzamide
CID 115365600

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide (CID 114149338) is N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide is Cc1cccc(C(=O)NCC(C)(C)CCCl)c1F.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide?
The InChIKey is UAEISDGOVJCUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-10-5-4-6-11(12(10)16)13(18)17-9-14(2,3)7-8-15/h4-6H,7-9H2,1-3H3,(H,17,18).
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide?
N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide has a molecular weight of 271.76 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 114149338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).