3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride

C12H14ClF2NO2 — CID 137332046

IUPAC3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(CN2CCC(F)(F)C2)c1
InChIInChI=1S/C12H13F2NO2.ClH/c13-12(14)4-5-15(8-12)7-9-2-1-3-10(6-9)11(16)17;/h1-3,6H,4-5,7-8H2,(H,16,17);1H
InChIKeyWGRQNHPKMVLDTL-UHFFFAOYSA-N
MW277.70 g/mol
LogP2.65
Rot. Bonds3

About 3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride

3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride (PubChem CID 137332046) has the molecular formula C12H14ClF2NO2 and a molecular weight of 277.70 g/mol. Its IUPAC name is 3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
PubChem CID137332046
Molecular FormulaC12H14ClF2NO2
Molecular Weight277.70 g/mol
Exact Mass277.07
IUPAC Name3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(CN2CCC(F)(F)C2)c1
InChIInChI=1S/C12H13F2NO2.ClH/c13-12(14)4-5-15(8-12)7-9-2-1-3-10(6-9)11(16)17;/h1-3,6H,4-5,7-8H2,(H,16,17);1H
InChIKeyWGRQNHPKMVLDTL-UHFFFAOYSA-N
XLogP2.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.70
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 106318978
3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid
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3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 131906181
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid
CID 122034789
3-[[(2R)-2-carbamoyl-2-methylmorpholin-4-yl]methyl]benzoic acid
CID 124945933

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride?
The IUPAC name of 3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride (CID 137332046) is 3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(CN2CCC(F)(F)C2)c1.
What is the InChIKey of 3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride?
The InChIKey is WGRQNHPKMVLDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2.ClH/c13-12(14)4-5-15(8-12)7-9-2-1-3-10(6-9)11(16)17;/h1-3,6H,4-5,7-8H2,(H,16,17);1H.
What are the key properties of 3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride?
3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride has a molecular weight of 277.70 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 137332046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).