N-[2-(bromomethyl)cyclopentyl]-2,4,5-trifluoro-3-hydroxybenzamide

C13H13BrF3NO2 — CID 106366436

IUPACN-[2-(bromomethyl)cyclopentyl]-2,4,5-trifluoro-3-hydroxybenzamide
SMILESO=C(NC1CCCC1CBr)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H13BrF3NO2/c14-5-6-2-1-3-9(6)18-13(20)7-4-8(15)11(17)12(19)10(7)16/h4,6,9,19H,1-3,5H2,(H,18,20)
InChIKeySGMWSOBKWQFFSQ-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.10
Rot. Bonds3

About N-[2-(bromomethyl)cyclopentyl]-2,4,5-trifluoro-3-hydroxybenzamide

N-[2-(bromomethyl)cyclopentyl]-2,4,5-trifluoro-3-hydroxybenzamide (PubChem CID 106366436) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is N-[2-(bromomethyl)cyclopentyl]-2,4,5-trifluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)cyclopentyl]-2,4,5-trifluoro-3-hydroxybenzamide
PubChem CID106366436
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC NameN-[2-(bromomethyl)cyclopentyl]-2,4,5-trifluoro-3-hydroxybenzamide
SMILESO=C(NC1CCCC1CBr)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H13BrF3NO2/c14-5-6-2-1-3-9(6)18-13(20)7-4-8(15)11(17)12(19)10(7)16/h4,6,9,19H,1-3,5H2,(H,18,20)
InChIKeySGMWSOBKWQFFSQ-UHFFFAOYSA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(bromomethyl)cyclopentyl]-4-chloro-2-hydroxybenzamide
CID 106366538
N-[2-(bromomethyl)cyclopentyl]-2,4-dihydroxybenzamide
CID 106366292
N-[2-(bromomethyl)cyclopentyl]-3-chloro-2-fluorobenzamide
CID 114179501
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 129446532
2-bromo-N-[2-(bromomethyl)cyclopentyl]-5-chlorobenzamide
CID 106366480
N-[2-(bromomethyl)cyclopentyl]-2,5-dichlorothiophene-3-carboxamide
CID 106366353
N-[2-(bromomethyl)cyclohexyl]-2-chloro-3-fluorobenzamide
CID 106367046
N-[2-(bromomethyl)cyclohexyl]-3-chloro-2-fluorobenzamide
CID 106367232
N-[2-(bromomethyl)cyclopentyl]-2-chlorobenzamide
CID 106366339
5-bromo-N-[2-(bromomethyl)cyclopentyl]-2-methylbenzamide
CID 106366608
N-[(2-aminocyclohexyl)methyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 64928415
N-[2-(bromomethyl)cyclopentyl]-4-methylthiophene-3-carboxamide
CID 106366208

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)cyclopentyl]-2,4,5-trifluoro-3-hydroxybenzamide?
The IUPAC name of N-[2-(bromomethyl)cyclopentyl]-2,4,5-trifluoro-3-hydroxybenzamide (CID 106366436) is N-[2-(bromomethyl)cyclopentyl]-2,4,5-trifluoro-3-hydroxybenzamide.
What is the SMILES notation for N-[2-(bromomethyl)cyclopentyl]-2,4,5-trifluoro-3-hydroxybenzamide?
The canonical SMILES for N-[2-(bromomethyl)cyclopentyl]-2,4,5-trifluoro-3-hydroxybenzamide is O=C(NC1CCCC1CBr)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of N-[2-(bromomethyl)cyclopentyl]-2,4,5-trifluoro-3-hydroxybenzamide?
The InChIKey is SGMWSOBKWQFFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c14-5-6-2-1-3-9(6)18-13(20)7-4-8(15)11(17)12(19)10(7)16/h4,6,9,19H,1-3,5H2,(H,18,20).
What are the key properties of N-[2-(bromomethyl)cyclopentyl]-2,4,5-trifluoro-3-hydroxybenzamide?
N-[2-(bromomethyl)cyclopentyl]-2,4,5-trifluoro-3-hydroxybenzamide has a molecular weight of 352.15 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)cyclopentyl]-2,4,5-trifluoro-3-hydroxybenzamide is sourced from PubChem (CID 106366436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).