N-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide

C14H15BrF3NO — CID 114317137

IUPACN-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide
SMILESO=C(NCC1CCCC1CBr)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H15BrF3NO/c15-6-8-2-1-3-9(8)7-19-14(20)10-4-5-11(16)13(18)12(10)17/h4-5,8-9H,1-3,6-7H2,(H,19,20)
InChIKeyLRKGRMXXCJXPEZ-UHFFFAOYSA-N
MW350.18 g/mol
LogP3.64
Rot. Bonds4

About N-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide

N-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide (PubChem CID 114317137) has the molecular formula C14H15BrF3NO and a molecular weight of 350.18 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide
PubChem CID114317137
Molecular FormulaC14H15BrF3NO
Molecular Weight350.18 g/mol
Exact Mass349.03
IUPAC NameN-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide
SMILESO=C(NCC1CCCC1CBr)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H15BrF3NO/c15-6-8-2-1-3-9(8)7-19-14(20)10-4-5-11(16)13(18)12(10)17/h4-5,8-9H,1-3,6-7H2,(H,19,20)
InChIKeyLRKGRMXXCJXPEZ-UHFFFAOYSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 79757270
N-[[2-(bromomethyl)cyclopentyl]methyl]-5-chloro-2-fluorobenzamide
CID 113276186
N-[(2-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide
CID 79756556
5-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-fluorobenzamide
CID 114317524
N-[(4-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide
CID 106124628
2,3,6-trifluoro-N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]benzamide
CID 99855973
N-[[2-(bromomethyl)cyclopentyl]methyl]naphthalene-1-carboxamide
CID 114317019
2,3,4-trifluoro-N-(piperidin-2-ylmethyl)benzamide
CID 79749991
N-[[2-(bromomethyl)cyclohexyl]methyl]-2-chloro-6-fluorobenzamide
CID 114317426
N-[[2-(bromomethyl)cyclohexyl]methyl]-2-chlorobenzamide
CID 114317422
N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide
CID 108542400
N-(2-bromoethyl)-2,3,4-trifluorobenzamide
CID 79749872

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide (CID 114317137) is N-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide is O=C(NCC1CCCC1CBr)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide?
The InChIKey is LRKGRMXXCJXPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO/c15-6-8-2-1-3-9(8)7-19-14(20)10-4-5-11(16)13(18)12(10)17/h4-5,8-9H,1-3,6-7H2,(H,19,20).
What are the key properties of N-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide?
N-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide has a molecular weight of 350.18 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 114317137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).