(2-chloro-4,5-difluorophenyl)-(3,5-diaminophenyl)methanone

C13H9ClF2N2O — CID 107477770

IUPAC(2-chloro-4,5-difluorophenyl)-(3,5-diaminophenyl)methanone
SMILESNc1cc(N)cc(C(=O)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C13H9ClF2N2O/c14-10-5-12(16)11(15)4-9(10)13(19)6-1-7(17)3-8(18)2-6/h1-5H,17-18H2
InChIKeyFJNWLMLQLVPPSF-UHFFFAOYSA-N
MW282.68 g/mol
LogP3.01
Rot. Bonds2

About (2-chloro-4,5-difluorophenyl)-(3,5-diaminophenyl)methanone

(2-chloro-4,5-difluorophenyl)-(3,5-diaminophenyl)methanone (PubChem CID 107477770) has the molecular formula C13H9ClF2N2O and a molecular weight of 282.68 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-(3,5-diaminophenyl)methanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-(3,5-diaminophenyl)methanone
PubChem CID107477770
Molecular FormulaC13H9ClF2N2O
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Name(2-chloro-4,5-difluorophenyl)-(3,5-diaminophenyl)methanone
SMILESNc1cc(N)cc(C(=O)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C13H9ClF2N2O/c14-10-5-12(16)11(15)4-9(10)13(19)6-1-7(17)3-8(18)2-6/h1-5H,17-18H2
InChIKeyFJNWLMLQLVPPSF-UHFFFAOYSA-N
XLogP3.01
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3,5-diaminophenyl)-(2,4,5-trifluorophenyl)methanone
CID 103304686
(4-amino-3-chlorophenyl)-(2-chloro-4,5-difluorophenyl)methanone
CID 107477758
(2-amino-4,5-difluorophenyl)-(2-chloro-4,5-difluorophenyl)methanone
CID 107477775
(2-chloro-4,5-difluorophenyl)-(4-chlorophenyl)methanone
CID 107475645
(2-chloro-4,5-difluorophenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 107475698
(3-aminophenyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone
CID 116917275
(2-chloro-4,5-difluorophenyl)-(5-chloro-2-fluorophenyl)methanone
CID 107475826
(3-amino-4,5-dichlorophenyl)-(2-chloro-4-fluoro-5-methylphenyl)methanone
CID 81050839
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
(3-amino-5-fluorophenyl)-(2,4,6-trichlorophenyl)methanone
CID 105350243
(2-chloro-4,5-difluorophenyl)-(2,4,6-trimethylphenyl)methanone
CID 107475846
(2-chloro-4,5-difluorophenyl)-(2,3-difluorophenyl)methanone
CID 107475712

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-(3,5-diaminophenyl)methanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-(3,5-diaminophenyl)methanone (CID 107477770) is (2-chloro-4,5-difluorophenyl)-(3,5-diaminophenyl)methanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-(3,5-diaminophenyl)methanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-(3,5-diaminophenyl)methanone is Nc1cc(N)cc(C(=O)c2cc(F)c(F)cc2Cl)c1.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-(3,5-diaminophenyl)methanone?
The InChIKey is FJNWLMLQLVPPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O/c14-10-5-12(16)11(15)4-9(10)13(19)6-1-7(17)3-8(18)2-6/h1-5H,17-18H2.
What are the key properties of (2-chloro-4,5-difluorophenyl)-(3,5-diaminophenyl)methanone?
(2-chloro-4,5-difluorophenyl)-(3,5-diaminophenyl)methanone has a molecular weight of 282.68 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-(3,5-diaminophenyl)methanone is sourced from PubChem (CID 107477770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).