(2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate

C10H5ClF5NO4 — CID 91725558

IUPAC(2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCc1cc([N+](=O)[O-])ccc1Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5ClF5NO4/c11-7-2-1-6(17(19)20)3-5(7)4-21-8(18)9(12,13)10(14,15)16/h1-3H,4H2
InChIKeyZNUKLVMFNQCMPC-UHFFFAOYSA-N
MW333.60 g/mol
LogP3.49
Rot. Bonds4

About (2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate

(2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91725558) has the molecular formula C10H5ClF5NO4 and a molecular weight of 333.60 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91725558
Molecular FormulaC10H5ClF5NO4
Molecular Weight333.60 g/mol
Exact Mass332.98
IUPAC Name(2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCc1cc([N+](=O)[O-])ccc1Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5ClF5NO4/c11-7-2-1-6(17(19)20)3-5(7)4-21-8(18)9(12,13)10(14,15)16/h1-3H,4H2
InChIKeyZNUKLVMFNQCMPC-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-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91721513
(3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
CID 91741061
1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene
CID 102722054
1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene
CID 82956634
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726
1-chloro-2-(2-ethoxyethoxymethyl)-4-nitrobenzene
CID 43350428
1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene
CID 112587537
1-chloro-4-nitro-2-(pentan-2-yloxymethyl)benzene
CID 102981474
(5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91703167
1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one
CID 153206867
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
2-(butoxymethyl)-1-chloro-4-nitrobenzene
CID 43267660

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate (CID 91725558) is (2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate is O=C(OCc1cc([N+](=O)[O-])ccc1Cl)C(F)(F)C(F)(F)F.
What is the InChIKey of (2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is ZNUKLVMFNQCMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF5NO4/c11-7-2-1-6(17(19)20)3-5(7)4-21-8(18)9(12,13)10(14,15)16/h1-3H,4H2.
What are the key properties of (2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
(2-chloro-5-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 (2-chloro-5-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91725558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).