N-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide

C12H15ClFNO3 — CID 114211943

IUPACN-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide
SMILESCOCCC(CCl)NC(=O)c1ccc(F)cc1O
InChIInChI=1S/C12H15ClFNO3/c1-18-5-4-9(7-13)15-12(17)10-3-2-8(14)6-11(10)16/h2-3,6,9,16H,4-5,7H2,1H3,(H,15,17)
InChIKeyVLVIGTWIVNYNPG-UHFFFAOYSA-N
MW275.71 g/mol
LogP1.90
Rot. Bonds6

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

N-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide (PubChem CID 114211943) has the molecular formula C12H15ClFNO3 and a molecular weight of 275.71 g/mol. Its IUPAC name is N-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide.

Molecular Properties

Compound NameN-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide
PubChem CID114211943
Molecular FormulaC12H15ClFNO3
Molecular Weight275.71 g/mol
Exact Mass275.07
IUPAC NameN-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide
SMILESCOCCC(CCl)NC(=O)c1ccc(F)cc1O
InChIInChI=1S/C12H15ClFNO3/c1-18-5-4-9(7-13)15-12(17)10-3-2-8(14)6-11(10)16/h2-3,6,9,16H,4-5,7H2,1H3,(H,15,17)
InChIKeyVLVIGTWIVNYNPG-UHFFFAOYSA-N
XLogP1.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-1-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide
CID 114151231
N-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-methylbenzamide
CID 106183449
N-(1-chloro-3-methoxypropan-2-yl)-5-fluoro-2-methylbenzamide
CID 106182347
methyl 2-[(4-fluoro-2-hydroxybenzoyl)amino]propanoate
CID 107015165
N-(1-bromobutan-2-yl)-4-fluoro-2-hydroxybenzamide
CID 107016853
N-(4-bromo-1-methoxybutan-2-yl)-5-fluoro-2-hydroxybenzamide
CID 106156181
N-(4-amino-1-methoxybutan-2-yl)-5-fluoro-2-hydroxybenzamide
CID 114150752
N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide
CID 114211990
4-fluoro-N-hexan-2-yl-2-hydroxybenzamide
CID 107015212
4-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-2-iodobenzamide
CID 103799326
4-fluoro-2-iodo-N-(1-methoxypentan-2-yl)benzamide
CID 114029293
4-fluoro-2-hydroxy-N-(2-methoxypropyl)benzamide
CID 102737733

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide?
The IUPAC name of N-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide (CID 114211943) is N-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide.
What is the SMILES notation for N-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide?
The canonical SMILES for N-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide is COCCC(CCl)NC(=O)c1ccc(F)cc1O.
What is the InChIKey of N-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide?
The InChIKey is VLVIGTWIVNYNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO3/c1-18-5-4-9(7-13)15-12(17)10-3-2-8(14)6-11(10)16/h2-3,6,9,16H,4-5,7H2,1H3,(H,15,17).
What are the key properties of N-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide?
N-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide has a molecular weight of 275.71 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 114211943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).