2-(9H-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid

C20H13F3N2O2 — CID 165180675

IUPAC2-(9H-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1Nc1ccc2[nH]c3ccccc3c2c1
InChIInChI=1S/C20H13F3N2O2/c21-20(22,23)11-5-7-18(15(9-11)19(26)27)24-12-6-8-17-14(10-12)13-3-1-2-4-16(13)25-17/h1-10,24-25H,(H,26,27)
InChIKeyBTPUVXUBUMOBRX-UHFFFAOYSA-N
MW370.33 g/mol
LogP5.78
Rot. Bonds3

About 2-(9H-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid

2-(9H-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid (PubChem CID 165180675) has the molecular formula C20H13F3N2O2 and a molecular weight of 370.33 g/mol. Its IUPAC name is 2-(9H-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(9H-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid
PubChem CID165180675
Molecular FormulaC20H13F3N2O2
Molecular Weight370.33 g/mol
Exact Mass370.09
IUPAC Name2-(9H-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1Nc1ccc2[nH]c3ccccc3c2c1
InChIInChI=1S/C20H13F3N2O2/c21-20(22,23)11-5-7-18(15(9-11)19(26)27)24-12-6-8-17-14(10-12)13-3-1-2-4-16(13)25-17/h1-10,24-25H,(H,26,27)
InChIKeyBTPUVXUBUMOBRX-UHFFFAOYSA-N
XLogP5.78
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(9H-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(9H-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid (CID 165180675) is 2-(9H-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(9H-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(9H-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1Nc1ccc2[nH]c3ccccc3c2c1.
What is the InChIKey of 2-(9H-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid?
The InChIKey is BTPUVXUBUMOBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O2/c21-20(22,23)11-5-7-18(15(9-11)19(26)27)24-12-6-8-17-14(10-12)13-3-1-2-4-16(13)25-17/h1-10,24-25H,(H,26,27).
What are the key properties of 2-(9H-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid?
2-(9H-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid has a molecular weight of 370.33 g/mol, XLogP of 5.78, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-carbazol-3-ylamino)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 165180675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).