N-(1-chlorobutan-2-yl)-2-fluorobenzamide

C11H13ClFNO — CID 114294621

IUPACN-(1-chlorobutan-2-yl)-2-fluorobenzamide
SMILESCCC(CCl)NC(=O)c1ccccc1F
InChIInChI=1S/C11H13ClFNO/c1-2-8(7-12)14-11(15)9-5-3-4-6-10(9)13/h3-6,8H,2,7H2,1H3,(H,14,15)
InChIKeyKJLQVYKXUJXNQI-UHFFFAOYSA-N
MW229.68 g/mol
LogP2.57
Rot. Bonds4

About N-(1-chlorobutan-2-yl)-2-fluorobenzamide

N-(1-chlorobutan-2-yl)-2-fluorobenzamide (PubChem CID 114294621) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)-2-fluorobenzamide
PubChem CID114294621
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC NameN-(1-chlorobutan-2-yl)-2-fluorobenzamide
SMILESCCC(CCl)NC(=O)c1ccccc1F
InChIInChI=1S/C11H13ClFNO/c1-2-8(7-12)14-11(15)9-5-3-4-6-10(9)13/h3-6,8H,2,7H2,1H3,(H,14,15)
InChIKeyKJLQVYKXUJXNQI-UHFFFAOYSA-N
XLogP2.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 52.57
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-(1-chlorobutan-2-yl)-2-hydroxybenzamide
CID 114294495
5-chloro-N-(1-chlorobutan-2-yl)-2-fluorobenzamide
CID 114294205
N-(1-chlorobutan-2-yl)-2-methylbenzamide
CID 114294187
2-fluoro-N-(1-phenylbutan-2-yl)benzamide
CID 2973548
4-chloro-N-(1-chlorobutan-2-yl)-2,5-difluorobenzamide
CID 82771853
N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide
CID 114294264
2-fluoro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 104981439
methyl 2-[(2-fluorobenzoyl)amino]-3-methylpentanoate
CID 60645470
2-fluoro-N-[(2S,3S)-3-[(2-fluorobenzoyl)amino]-1,4-dihydroxybutan-2-yl]benzamide
CID 10570753
2-fluoro-N-(4-methylpentan-2-yl)benzamide
CID 3729415
2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide
CID 115660004
N-(1-chloropropan-2-yl)-2,3-difluorobenzamide
CID 114299570

Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobutan-2-yl)-2-fluorobenzamide?
The IUPAC name of N-(1-chlorobutan-2-yl)-2-fluorobenzamide (CID 114294621) is N-(1-chlorobutan-2-yl)-2-fluorobenzamide.
What is the SMILES notation for N-(1-chlorobutan-2-yl)-2-fluorobenzamide?
The canonical SMILES for N-(1-chlorobutan-2-yl)-2-fluorobenzamide is CCC(CCl)NC(=O)c1ccccc1F.
What is the InChIKey of N-(1-chlorobutan-2-yl)-2-fluorobenzamide?
The InChIKey is KJLQVYKXUJXNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO/c1-2-8(7-12)14-11(15)9-5-3-4-6-10(9)13/h3-6,8H,2,7H2,1H3,(H,14,15).
What are the key properties of N-(1-chlorobutan-2-yl)-2-fluorobenzamide?
N-(1-chlorobutan-2-yl)-2-fluorobenzamide has a molecular weight of 229.68 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)-2-fluorobenzamide is sourced from PubChem (CID 114294621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).