methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate

C14H13F6NO4 — CID 86603441

IUPACmethyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate
SMILESCOC(=O)CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)[N+](=O)[O-]
InChIInChI=1S/C14H13F6NO4/c1-7(21(23)24)11(6-12(22)25-2)8-3-9(13(15,16)17)5-10(4-8)14(18,19)20/h3-5,7,11H,6H2,1-2H3
InChIKeyREZQKBMLTHGZHS-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.04
Rot. Bonds5

About methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate

methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate (PubChem CID 86603441) has the molecular formula C14H13F6NO4 and a molecular weight of 373.25 g/mol. Its IUPAC name is methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate
PubChem CID86603441
Molecular FormulaC14H13F6NO4
Molecular Weight373.25 g/mol
Exact Mass373.07
IUPAC Namemethyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate
SMILESCOC(=O)CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)[N+](=O)[O-]
InChIInChI=1S/C14H13F6NO4/c1-7(21(23)24)11(6-12(22)25-2)8-3-9(13(15,16)17)5-10(4-8)14(18,19)20/h3-5,7,11H,6H2,1-2H3
InChIKeyREZQKBMLTHGZHS-UHFFFAOYSA-N
XLogP4.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.04
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'}

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Related Compounds

methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate
CID 66098530
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 10384209
methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate
CID 66096264
methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242048
methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351334
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate
CID 134957298
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate
CID 166849504
3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 173252522
(3R)-3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 87395828
methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate
CID 65489041

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate?
The IUPAC name of methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate (CID 86603441) is methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate.
What is the SMILES notation for methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate?
The canonical SMILES for methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate is COC(=O)CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)[N+](=O)[O-].
What is the InChIKey of methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate?
The InChIKey is REZQKBMLTHGZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO4/c1-7(21(23)24)11(6-12(22)25-2)8-3-9(13(15,16)17)5-10(4-8)14(18,19)20/h3-5,7,11H,6H2,1-2H3.
What are the key properties of methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate?
methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate has a molecular weight of 373.25 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate is sourced from PubChem (CID 86603441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).