propan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate

C10H10ClF2NO2 — CID 171089004

IUPACpropan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate
SMILESCC(C)OC(=O)c1c(N)cc(Cl)c(F)c1F
InChIInChI=1S/C10H10ClF2NO2/c1-4(2)16-10(15)7-6(14)3-5(11)8(12)9(7)13/h3-4H,14H2,1-2H3
InChIKeyFZFTWBHCCOOAFE-UHFFFAOYSA-N
MW249.64 g/mol
LogP2.77
Rot. Bonds2

About propan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate

propan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate (PubChem CID 171089004) has the molecular formula C10H10ClF2NO2 and a molecular weight of 249.64 g/mol. Its IUPAC name is propan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate
PubChem CID171089004
Molecular FormulaC10H10ClF2NO2
Molecular Weight249.64 g/mol
Exact Mass249.04
IUPAC Namepropan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate
SMILESCC(C)OC(=O)c1c(N)cc(Cl)c(F)c1F
InChIInChI=1S/C10H10ClF2NO2/c1-4(2)16-10(15)7-6(14)3-5(11)8(12)9(7)13/h3-4H,14H2,1-2H3
InChIKeyFZFTWBHCCOOAFE-UHFFFAOYSA-N
XLogP2.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.64
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-amino-6-chloro-4-fluorobenzoate
CID 81040826
propan-2-yl 3-amino-2-chloro-6-fluorobenzoate
CID 135395557
propan-2-yl 3-amino-2,6-difluorobenzoate
CID 79772995
propan-2-yl 2-amino-3-chloro-5-fluorobenzoate
CID 60837142
propan-2-yl 2,6-dichlorobenzoate
CID 22149751
propan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate
CID 63472842
propan-2-yl 2-amino-3,6-difluorobenzoate
CID 60836795
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate
CID 171788019
propan-2-yl 2-amino-6-fluoro-3-methylbenzoate
CID 60837625
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
CID 22955956

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate?
The IUPAC name of propan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate (CID 171089004) is propan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate.
What is the SMILES notation for propan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate?
The canonical SMILES for propan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate is CC(C)OC(=O)c1c(N)cc(Cl)c(F)c1F.
What is the InChIKey of propan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate?
The InChIKey is FZFTWBHCCOOAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2NO2/c1-4(2)16-10(15)7-6(14)3-5(11)8(12)9(7)13/h3-4H,14H2,1-2H3.
What are the key properties of propan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate?
propan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate has a molecular weight of 249.64 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-amino-4-chloro-2,3-difluorobenzoate is sourced from PubChem (CID 171089004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).