4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid

C12H13F3N2O4 — CID 122019652

IUPAC4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NCC(O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)9(18)6-17-11(21)16-5-7-1-3-8(4-2-7)10(19)20/h1-4,9,18H,5-6H2,(H,19,20)(H2,16,17,21)
InChIKeySFMBXNQRJCBVFY-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.11
Rot. Bonds5

About 4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid

4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid (PubChem CID 122019652) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid
PubChem CID122019652
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NCC(O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)9(18)6-17-11(21)16-5-7-1-3-8(4-2-7)10(19)20/h1-4,9,18H,5-6H2,(H,19,20)(H2,16,17,21)
InChIKeySFMBXNQRJCBVFY-UHFFFAOYSA-N
XLogP1.11
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid
CID 122021116
4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid
CID 122019598
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid
CID 122020996
methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate
CID 103920556
1-benzyl-3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 56765522
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61198185
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 111454154
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid (CID 122019652) is 4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)NCC(O)C(F)(F)F.
What is the InChIKey of 4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid?
The InChIKey is SFMBXNQRJCBVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c13-12(14,15)9(18)6-17-11(21)16-5-7-1-3-8(4-2-7)10(19)20/h1-4,9,18H,5-6H2,(H,19,20)(H2,16,17,21).
What are the key properties of 4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid?
4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid has a molecular weight of 306.24 g/mol, XLogP of 1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122019652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).