N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide

C13H17ClFNO — CID 114305601

IUPACN-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)NC(CCl)C(C)C
InChIInChI=1S/C13H17ClFNO/c1-8(2)12(7-14)16-13(17)11-6-10(15)5-4-9(11)3/h4-6,8,12H,7H2,1-3H3,(H,16,17)
InChIKeyMZNJQBHJBGUQJW-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.13
Rot. Bonds4

About N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide

N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide (PubChem CID 114305601) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide
PubChem CID114305601
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)NC(CCl)C(C)C
InChIInChI=1S/C13H17ClFNO/c1-8(2)12(7-14)16-13(17)11-6-10(15)5-4-9(11)3/h4-6,8,12H,7H2,1-3H3,(H,16,17)
InChIKeyMZNJQBHJBGUQJW-UHFFFAOYSA-N
XLogP3.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.13
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

5-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-2-methylbenzamide
CID 79252704
N-(3-chloro-2-methylpropyl)-5-fluoro-2-methylbenzamide
CID 114302810
N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
CID 114305513
N-(1-chloro-3-methoxypropan-2-yl)-5-fluoro-2-methylbenzamide
CID 106182347
(4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid
CID 95359084
N-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide
CID 106354787
N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide
CID 82891279
2-[(5-fluoro-2-methylbenzoyl)amino]-3-hydroxypropanoic acid
CID 63047722
2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide
CID 106863924
(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
CID 63050156
N-(1-amino-4,4-dimethylpentan-3-yl)-5-fluoro-2-methylbenzamide
CID 106357210
N-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide
CID 113272540

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide (CID 114305601) is N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide is Cc1ccc(F)cc1C(=O)NC(CCl)C(C)C.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide?
The InChIKey is MZNJQBHJBGUQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-8(2)12(7-14)16-13(17)11-6-10(15)5-4-9(11)3/h4-6,8,12H,7H2,1-3H3,(H,16,17).
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide?
N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide has a molecular weight of 257.74 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 114305601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).