N-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide

C13H17ClFNO2 — CID 106168256

IUPACN-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide
SMILESCCC(C)(CCCl)NC(=O)c1ccc(O)cc1F
InChIInChI=1S/C13H17ClFNO2/c1-3-13(2,6-7-14)16-12(18)10-5-4-9(17)8-11(10)15/h4-5,8,17H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyLDFATEHONDQRTO-UHFFFAOYSA-N
MW273.73 g/mol
LogP3.06
Rot. Bonds5

About N-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide

N-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide (PubChem CID 106168256) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is N-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide
PubChem CID106168256
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC NameN-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide
SMILESCCC(C)(CCCl)NC(=O)c1ccc(O)cc1F
InChIInChI=1S/C13H17ClFNO2/c1-3-13(2,6-7-14)16-12(18)10-5-4-9(17)8-11(10)15/h4-5,8,17H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyLDFATEHONDQRTO-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 110002687
N-(1-chloro-3-methylpentan-3-yl)-2-hydroxy-5-methylbenzamide
CID 106168405
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide
CID 107868120
4-bromo-N-(1-bromo-3-methylpentan-3-yl)-2-fluorobenzamide
CID 106169569
N-(1-amino-2-methylpropan-2-yl)-2-fluoro-4-hydroxybenzamide
CID 107677101
4-bromo-N-(1-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide
CID 114153064
4-hydroxy-2-methyl-N-(3-methylpentan-3-yl)benzamide
CID 103863806
2-chloro-N-(1-chloro-2-methylbutan-2-yl)-5-hydroxybenzamide
CID 106503133
4-(dimethylamino)-2-fluoro-N-[(3R)-1-hydroxy-3-methylpentan-3-yl]benzamide
CID 97340435
N-(1-chloro-3-methylpentan-3-yl)-2,4-dimethoxybenzamide
CID 106168512
N-(1-chloro-3-methylpentan-3-yl)-2-hydroxy-5-methoxybenzamide
CID 106168602
N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide
CID 106168770

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide?
The IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide (CID 106168256) is N-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide.
What is the SMILES notation for N-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide?
The canonical SMILES for N-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide is CCC(C)(CCCl)NC(=O)c1ccc(O)cc1F.
What is the InChIKey of N-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide?
The InChIKey is LDFATEHONDQRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-3-13(2,6-7-14)16-12(18)10-5-4-9(17)8-11(10)15/h4-5,8,17H,3,6-7H2,1-2H3,(H,16,18).
What are the key properties of N-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide?
N-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide has a molecular weight of 273.73 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide is sourced from PubChem (CID 106168256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).