2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid

C14H14ClFN2O2 — CID 172700440

IUPAC2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCl)n(CC3(CF)CC3)c2c1
InChIInChI=1S/C14H14ClFN2O2/c15-6-12-17-10-2-1-9(13(19)20)5-11(10)18(12)8-14(7-16)3-4-14/h1-2,5H,3-4,6-8H2,(H,19,20)
InChIKeyCWTXWMPVRBZLKY-UHFFFAOYSA-N
MW296.73 g/mol
LogP3.22
Rot. Bonds5

About 2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid

2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 172700440) has the molecular formula C14H14ClFN2O2 and a molecular weight of 296.73 g/mol. Its IUPAC name is 2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID172700440
Molecular FormulaC14H14ClFN2O2
Molecular Weight296.73 g/mol
Exact Mass296.07
IUPAC Name2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCl)n(CC3(CF)CC3)c2c1
InChIInChI=1S/C14H14ClFN2O2/c15-6-12-17-10-2-1-9(13(19)20)5-11(10)18(12)8-14(7-16)3-4-14/h1-2,5H,3-4,6-8H2,(H,19,20)
InChIKeyCWTXWMPVRBZLKY-UHFFFAOYSA-N
XLogP3.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid
CID 175792626
3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid
CID 164602409
2-ethyl-3-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 82774230
2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 164601608
2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 156731304
2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 163253091
2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 164914776
2-[[2,5-difluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 166087649
azane;2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 175796826
2-[[4-[(3S)-3-(4-fluoro-2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 166094990
3-(cyclohexylmethyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82770294
3-(2-amino-2-oxoethyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82790528

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (CID 172700440) is 2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CCl)n(CC3(CF)CC3)c2c1.
What is the InChIKey of 2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is CWTXWMPVRBZLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2/c15-6-12-17-10-2-1-9(13(19)20)5-11(10)18(12)8-14(7-16)3-4-14/h1-2,5H,3-4,6-8H2,(H,19,20).
What are the key properties of 2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?
2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 296.73 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 172700440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).