4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide

C14H18ClF2NO2 — CID 82772197

IUPAC4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCO)C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C14H18ClF2NO2/c1-3-9(4-2)18(5-6-19)14(20)10-7-13(17)11(15)8-12(10)16/h7-9,19H,3-6H2,1-2H3
InChIKeyRUNXSHAOBHVFJI-UHFFFAOYSA-N
MW305.75 g/mol
LogP3.24
Rot. Bonds6

About 4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide

4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide (PubChem CID 82772197) has the molecular formula C14H18ClF2NO2 and a molecular weight of 305.75 g/mol. Its IUPAC name is 4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
PubChem CID82772197
Molecular FormulaC14H18ClF2NO2
Molecular Weight305.75 g/mol
Exact Mass305.10
IUPAC Name4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCO)C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C14H18ClF2NO2/c1-3-9(4-2)18(5-6-19)14(20)10-7-13(17)11(15)8-12(10)16/h7-9,19H,3-6H2,1-2H3
InChIKeyRUNXSHAOBHVFJI-UHFFFAOYSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 82771632
5-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzamide
CID 63049149
N-(2-hydroxyethyl)-4-methyl-N-pentan-3-ylthiophene-3-carboxamide
CID 79808703
4,5-dichloro-N-(2-hydroxyethyl)-1-methyl-N-pentan-3-ylpyrrole-2-carboxamide
CID 54994520
2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
CID 63395991
3-amino-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
CID 54995378
N-(2-chloroethyl)-2-fluoro-N-pentan-3-ylbenzamide
CID 55185541
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide
CID 115931134
3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
CID 107728479
2,4-dichloro-N-(2,2-difluoroethyl)-5-fluoro-N-(2-hydroxyethyl)benzamide
CID 107483219
2-fluoro-N-(2-methoxyethyl)-N-pentan-3-yl-5-sulfanylbenzamide
CID 107026547
N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide
CID 80670603

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide?
The IUPAC name of 4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide (CID 82772197) is 4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide.
What is the SMILES notation for 4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide?
The canonical SMILES for 4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide is CCC(CC)N(CCO)C(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide?
The InChIKey is RUNXSHAOBHVFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2NO2/c1-3-9(4-2)18(5-6-19)14(20)10-7-13(17)11(15)8-12(10)16/h7-9,19H,3-6H2,1-2H3.
What are the key properties of 4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide?
4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide has a molecular weight of 305.75 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide is sourced from PubChem (CID 82772197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).