2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid

C14H14F3NO3 — CID 79757270

IUPAC2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCC1CCCC1C(=O)O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H14F3NO3/c15-10-5-4-9(11(16)12(10)17)13(19)18-6-7-2-1-3-8(7)14(20)21/h4-5,7-8H,1-3,6H2,(H,18,19)(H,20,21)
InChIKeyPVVHEMLMUPFYRK-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.33
Rot. Bonds4

About 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid

2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 79757270) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
PubChem CID79757270
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCC1CCCC1C(=O)O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H14F3NO3/c15-10-5-4-9(11(16)12(10)17)13(19)18-6-7-2-1-3-8(7)14(20)21/h4-5,7-8H,1-3,6H2,(H,18,19)(H,20,21)
InChIKeyPVVHEMLMUPFYRK-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide
CID 114317137
N-[(2-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide
CID 79756556
2,3,6-trifluoro-N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]benzamide
CID 99855973
N-[(4-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide
CID 106124628
2,3,4-trifluoro-N-(piperidin-2-ylmethyl)benzamide
CID 79749991
2-[[(4-methylthiophene-3-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 79802782
2,3-difluoro-N-[(2-methylcyclohexyl)methyl]benzamide
CID 62660422
trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108755809
trans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108755751
2-[(pyridazine-4-carbonylamino)methyl]cyclopentane-1-carboxylic acid
CID 113439196
N-[2-(aminomethyl)cyclopentyl]-2,3,4-trifluorobenzamide
CID 79749551
2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564595

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid (CID 79757270) is 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid is O=C(NCC1CCCC1C(=O)O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is PVVHEMLMUPFYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c15-10-5-4-9(11(16)12(10)17)13(19)18-6-7-2-1-3-8(7)14(20)21/h4-5,7-8H,1-3,6H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid?
2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 301.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79757270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).