methyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate

C12H13F3N2O2 — CID 167290195

IUPACmethyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(N)c(N[C@H]2CC2C(F)F)c(F)c1
InChIInChI=1S/C12H13F3N2O2/c1-19-12(18)5-2-7(13)10(8(16)3-5)17-9-4-6(9)11(14)15/h2-3,6,9,11,17H,4,16H2,1H3/t6?,9-/m0/s1
InChIKeyDTVUOXPMGCZCMS-HSOSERFQSA-N
MW274.24 g/mol
LogP2.26
Rot. Bonds4

About methyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate

methyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate (PubChem CID 167290195) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is methyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate
PubChem CID167290195
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Namemethyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(N)c(N[C@H]2CC2C(F)F)c(F)c1
InChIInChI=1S/C12H13F3N2O2/c1-19-12(18)5-2-7(13)10(8(16)3-5)17-9-4-6(9)11(14)15/h2-3,6,9,11,17H,4,16H2,1H3/t6?,9-/m0/s1
InChIKeyDTVUOXPMGCZCMS-HSOSERFQSA-N
XLogP2.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate
CID 166524679
methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate
CID 166556203
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 3-amino-5-chloro-4-(cyclohexylamino)benzoate
CID 56773060
methyl 3,4-diamino-5-(difluoromethoxy)benzoate
CID 171030762
methyl 5-amino-6-(difluoromethyl)pyridine-3-carboxylate
CID 130094865
methyl 3-amino-5-methoxy-4-(methylamino)benzoate
CID 129205768
3,5-difluoro-4-[(2-methylcyclopropyl)amino]benzoic acid
CID 63184944
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 3-amino-4-fluoro-5-(trifluoromethyl)benzoate
CID 131459636
methyl 3,5-difluorobenzoate
CID 2775360

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate?
The IUPAC name of methyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate (CID 167290195) is methyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate.
What is the SMILES notation for methyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate?
The canonical SMILES for methyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate is COC(=O)c1cc(N)c(N[C@H]2CC2C(F)F)c(F)c1.
What is the InChIKey of methyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate?
The InChIKey is DTVUOXPMGCZCMS-HSOSERFQSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-19-12(18)5-2-7(13)10(8(16)3-5)17-9-4-6(9)11(14)15/h2-3,6,9,11,17H,4,16H2,1H3/t6?,9-/m0/s1.
What are the key properties of methyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate?
methyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate has a molecular weight of 274.24 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[[(1S)-2-(difluoromethyl)cyclopropyl]amino]-5-fluorobenzoate is sourced from PubChem (CID 167290195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).