4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid

C24H18F3NO4 — CID 155937581

IUPAC4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid
SMILESO=C(NC(c1ccc(C(=O)O)cc1)C(F)(F)F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H18F3NO4/c25-24(26,27)21(14-9-11-15(12-10-14)22(29)30)28-23(31)32-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13H2,(H,28,31)(H,29,30)
InChIKeyDMVNJACDYBVUIY-UHFFFAOYSA-N
MW441.41 g/mol
LogP5.53
Rot. Bonds5

About 4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid

4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid (PubChem CID 155937581) has the molecular formula C24H18F3NO4 and a molecular weight of 441.41 g/mol. Its IUPAC name is 4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid
PubChem CID155937581
Molecular FormulaC24H18F3NO4
Molecular Weight441.41 g/mol
Exact Mass441.12
IUPAC Name4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid
SMILESO=C(NC(c1ccc(C(=O)O)cc1)C(F)(F)F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H18F3NO4/c25-24(26,27)21(14-9-11-15(12-10-14)22(29)30)28-23(31)32-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13H2,(H,28,31)(H,29,30)
InChIKeyDMVNJACDYBVUIY-UHFFFAOYSA-N
XLogP5.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid with MolForge

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Related Compounds

(2S)-2-[benzoyl(isobutyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013749
(R)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-2-phenylacetic acid
CID 2756108
2-[2-[[3-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 1431346
4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 127040870
3-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 127040871
Fmoc-Phg-OH
CID 7269367
4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-N-methylbenzamide
CID 59492517
3-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-N-methylbenzamide
CID 59493216
4-[[(2-Phenylbenzoyl)amino]methyl]benzoic acid
CID 45426482
4-(((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)methyl)benzoic acid
CID 2756083
Fmoc-(R)-3-amino-3-phenylpropionic acid
CID 2734302
2-(2-(((((9H-fluoren-9-yl)methoxy)carbonyl)amino)methyl)phenyl)acetic acid
CID 2756079

Frequently Asked Questions

What is the IUPAC name of 4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid?
The IUPAC name of 4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid (CID 155937581) is 4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid.
What is the SMILES notation for 4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid?
The canonical SMILES for 4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid is O=C(NC(c1ccc(C(=O)O)cc1)C(F)(F)F)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid?
The InChIKey is DMVNJACDYBVUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO4/c25-24(26,27)21(14-9-11-15(12-10-14)22(29)30)28-23(31)32-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13H2,(H,28,31)(H,29,30).
What are the key properties of 4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid?
4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid has a molecular weight of 441.41 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2,2-trifluoroethyl]benzoic acid is sourced from PubChem (CID 155937581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).