3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid

C12H13F3N2O3 — CID 63228003

IUPAC3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCCC(F)(F)F)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)4-5-16-11(20)17-7-8-2-1-3-9(6-8)10(18)19/h1-3,6H,4-5,7H2,(H,18,19)(H2,16,17,20)
InChIKeyBWWTWZVTMOBMMA-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.14
Rot. Bonds5

About 3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid

3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid (PubChem CID 63228003) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
PubChem CID63228003
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCCC(F)(F)F)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)4-5-16-11(20)17-7-8-2-1-3-9(6-8)10(18)19/h1-3,6H,4-5,7H2,(H,18,19)(H2,16,17,20)
InChIKeyBWWTWZVTMOBMMA-UHFFFAOYSA-N
XLogP2.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid
CID 61201704
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid
CID 106238853
3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid
CID 60894410
3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
CID 61205581
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61199140
3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid
CID 106403730
3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid
CID 113464047
3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid
CID 106897201
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid (CID 63228003) is 3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid is O=C(NCCC(F)(F)F)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid?
The InChIKey is BWWTWZVTMOBMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-12(14,15)4-5-16-11(20)17-7-8-2-1-3-9(6-8)10(18)19/h1-3,6H,4-5,7H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid?
3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 63228003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).