difluoromethyl 3-amino-4-fluorobenzoate

C8H6F3NO2 — CID 61322619

IUPACdifluoromethyl 3-amino-4-fluorobenzoate
SMILESNc1cc(C(=O)OC(F)F)ccc1F
InChIInChI=1S/C8H6F3NO2/c9-5-2-1-4(3-6(5)12)7(13)14-8(10)11/h1-3,8H,12H2
InChIKeyBGWOMTMJXVJKBO-UHFFFAOYSA-N
MW205.14 g/mol
LogP1.79
Rot. Bonds2

About difluoromethyl 3-amino-4-fluorobenzoate

difluoromethyl 3-amino-4-fluorobenzoate (PubChem CID 61322619) has the molecular formula C8H6F3NO2 and a molecular weight of 205.14 g/mol. Its IUPAC name is difluoromethyl 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Namedifluoromethyl 3-amino-4-fluorobenzoate
PubChem CID61322619
Molecular FormulaC8H6F3NO2
Molecular Weight205.14 g/mol
Exact Mass205.04
IUPAC Namedifluoromethyl 3-amino-4-fluorobenzoate
SMILESNc1cc(C(=O)OC(F)F)ccc1F
InChIInChI=1S/C8H6F3NO2/c9-5-2-1-4(3-6(5)12)7(13)14-8(10)11/h1-3,8H,12H2
InChIKeyBGWOMTMJXVJKBO-UHFFFAOYSA-N
XLogP1.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.14
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze difluoromethyl 3-amino-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 3-amino-4-fluorobenzoate
CID 60834719
methoxymethyl 3-amino-4-fluorobenzoate
CID 65364698
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
cyclopropylmethyl 3-amino-4-fluorobenzoate
CID 61150324
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate
CID 104563056
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
CID 61322622
oxetan-3-yl 3-amino-4-fluorobenzoate
CID 115669798
3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
CID 63191963
(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
CID 61276815
cyclohexylmethyl 3-amino-4-fluorobenzoate
CID 61322434
3-amino-4-fluorobenzohydrazide;hydrochloride
CID 131133629

Frequently Asked Questions

What is the IUPAC name of difluoromethyl 3-amino-4-fluorobenzoate?
The IUPAC name of difluoromethyl 3-amino-4-fluorobenzoate (CID 61322619) is difluoromethyl 3-amino-4-fluorobenzoate.
What is the SMILES notation for difluoromethyl 3-amino-4-fluorobenzoate?
The canonical SMILES for difluoromethyl 3-amino-4-fluorobenzoate is Nc1cc(C(=O)OC(F)F)ccc1F.
What is the InChIKey of difluoromethyl 3-amino-4-fluorobenzoate?
The InChIKey is BGWOMTMJXVJKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2/c9-5-2-1-4(3-6(5)12)7(13)14-8(10)11/h1-3,8H,12H2.
What are the key properties of difluoromethyl 3-amino-4-fluorobenzoate?
difluoromethyl 3-amino-4-fluorobenzoate has a molecular weight of 205.14 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl 3-amino-4-fluorobenzoate is sourced from PubChem (CID 61322619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).