2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide

C11H13ClFNO2 — CID 117044380

IUPAC2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide
SMILESCc1cc(Cl)c(C(=O)NCCCO)cc1F
InChIInChI=1S/C11H13ClFNO2/c1-7-5-9(12)8(6-10(7)13)11(16)14-3-2-4-15/h5-6,15H,2-4H2,1H3,(H,14,16)
InChIKeyIIWAVBDKWAOCOP-UHFFFAOYSA-N
MW245.68 g/mol
LogP1.90
Rot. Bonds4

About 2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide

2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide (PubChem CID 117044380) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide
PubChem CID117044380
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide
SMILESCc1cc(Cl)c(C(=O)NCCCO)cc1F
InChIInChI=1S/C11H13ClFNO2/c1-7-5-9(12)8(6-10(7)13)11(16)14-3-2-4-15/h5-6,15H,2-4H2,1H3,(H,14,16)
InChIKeyIIWAVBDKWAOCOP-UHFFFAOYSA-N
XLogP1.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide
CID 117044379
2-chloro-N-(6-hydroxyhexyl)-4,5-dimethylbenzamide
CID 110028260
N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide
CID 117044369
N-(2-aminoethyl)-2-chloro-4-fluoro-5-methylbenzamide
CID 119382876
2-chloro-5-fluoro-N,4-dimethylbenzamide
CID 116827653
2-chloro-5-fluoro-N-(3-hydroxypropyl)-N,4-dimethylbenzamide
CID 117045026
4-chloro-2,5-difluoro-N-(5-hydroxypentyl)benzamide
CID 107318738
N-(3-aminopropyl)-2-chloro-4,5-difluorobenzamide;hydrochloride
CID 119407529
2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide
CID 117045006
3-(2-chloro-5-fluoro-4-methylanilino)propan-1-ol
CID 115216703
5-chloro-N-(3-hydroxypropyl)-2-methoxy-4-methylbenzamide
CID 96665044
2-chloro-4,5-difluoro-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 134029639

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide?
The IUPAC name of 2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide (CID 117044380) is 2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide.
What is the SMILES notation for 2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide?
The canonical SMILES for 2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide is Cc1cc(Cl)c(C(=O)NCCCO)cc1F.
What is the InChIKey of 2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide?
The InChIKey is IIWAVBDKWAOCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-7-5-9(12)8(6-10(7)13)11(16)14-3-2-4-15/h5-6,15H,2-4H2,1H3,(H,14,16).
What are the key properties of 2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide?
2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide has a molecular weight of 245.68 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzamide is sourced from PubChem (CID 117044380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).