3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid

C10H10F3NO2 — CID 102868800

IUPAC3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
SMILESCC(Nc1cc(C(=O)O)ccc1F)C(F)F
InChIInChI=1S/C10H10F3NO2/c1-5(9(12)13)14-8-4-6(10(15)16)2-3-7(8)11/h2-5,9,14H,1H3,(H,15,16)
InChIKeyWXMLFAJAFSYWAT-UHFFFAOYSA-N
MW233.19 g/mol
LogP2.59
Rot. Bonds4

About 3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid

3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid (PubChem CID 102868800) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
PubChem CID102868800
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
SMILESCC(Nc1cc(C(=O)O)ccc1F)C(F)F
InChIInChI=1S/C10H10F3NO2/c1-5(9(12)13)14-8-4-6(10(15)16)2-3-7(8)11/h2-5,9,14H,1H3,(H,15,16)
InChIKeyWXMLFAJAFSYWAT-UHFFFAOYSA-N
XLogP2.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzamide
CID 102868551
4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43787604
3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43728169
4-fluoro-3-(3-methylbutan-2-ylamino)benzamide
CID 43701145
4-(1,1-difluoropropan-2-ylamino)benzoic acid
CID 102868222
3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorobenzoic acid
CID 107441688
4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid
CID 104655546
4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43728187
3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43787606
4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid
CID 43728017
4-fluoro-3-(2-phenylpropylamino)benzoic acid
CID 43728030
4-fluoro-3-(methanesulfonamido)benzoic acid
CID 47002814

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid?
The IUPAC name of 3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid (CID 102868800) is 3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid?
The canonical SMILES for 3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid is CC(Nc1cc(C(=O)O)ccc1F)C(F)F.
What is the InChIKey of 3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid?
The InChIKey is WXMLFAJAFSYWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-5(9(12)13)14-8-4-6(10(15)16)2-3-7(8)11/h2-5,9,14H,1H3,(H,15,16).
What are the key properties of 3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid?
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid has a molecular weight of 233.19 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 102868800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).