(3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate

C10H5ClF5NO4 — CID 91741061

IUPAC(3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCc1cccc(Cl)c1[N+](=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5ClF5NO4/c11-6-3-1-2-5(7(6)17(19)20)4-21-8(18)9(12,13)10(14,15)16/h1-3H,4H2
InChIKeyKWBNYQABDYVLJT-UHFFFAOYSA-N
MW333.60 g/mol
LogP3.49
Rot. Bonds4

About (3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate

(3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91741061) has the molecular formula C10H5ClF5NO4 and a molecular weight of 333.60 g/mol. Its IUPAC name is (3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91741061
Molecular FormulaC10H5ClF5NO4
Molecular Weight333.60 g/mol
Exact Mass332.98
IUPAC Name(3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCc1cccc(Cl)c1[N+](=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5ClF5NO4/c11-6-3-1-2-5(7(6)17(19)20)4-21-8(18)9(12,13)10(14,15)16/h1-3H,4H2
InChIKeyKWBNYQABDYVLJT-UHFFFAOYSA-N
XLogP3.49
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.60
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
CID 91725558
(3-chloro-2-nitrophenyl)methanamine;hydrochloride
CID 155970925
5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-tridecyl pentanedioate
CID 91708486
5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate
CID 91708485
1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene
CID 91725539
1-(2-bromoethyl)-3-chloro-2-nitrobenzene
CID 151932665
(3-methyl-2-nitrophenyl)methyl carbonochloridate
CID 87481988
(2,6-dinitrophenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 18381182
1-chloro-3-(3-chloropropyl)-2-nitrobenzene
CID 118807922
(5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91703167
1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
CID 104835265
(2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91721513

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate (CID 91741061) is (3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate is O=C(OCc1cccc(Cl)c1[N+](=O)[O-])C(F)(F)C(F)(F)F.
What is the InChIKey of (3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is KWBNYQABDYVLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF5NO4/c11-6-3-1-2-5(7(6)17(19)20)4-21-8(18)9(12,13)10(14,15)16/h1-3H,4H2.
What are the key properties of (3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
(3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 333.60 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91741061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).