tert-butyl 7-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]heptanoate

C19H26F3NO3 — CID 134163440

IUPACtert-butyl 7-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCc1ccc(C(=NO)C(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO3/c1-18(2,3)26-16(24)9-7-5-4-6-8-14-10-12-15(13-11-14)17(23-25)19(20,21)22/h10-13,25H,4-9H2,1-3H3
InChIKeyPKEFTCBXDIRMAQ-UHFFFAOYSA-N
MW373.42 g/mol
LogP5.26
Rot. Bonds8

About tert-butyl 7-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]heptanoate

tert-butyl 7-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]heptanoate (PubChem CID 134163440) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is tert-butyl 7-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]heptanoate
PubChem CID134163440
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Nametert-butyl 7-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCc1ccc(C(=NO)C(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO3/c1-18(2,3)26-16(24)9-7-5-4-6-8-14-10-12-15(13-11-14)17(23-25)19(20,21)22/h10-13,25H,4-9H2,1-3H3
InChIKeyPKEFTCBXDIRMAQ-UHFFFAOYSA-N
XLogP5.26
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-phenyl-4-[4-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutoxyimino]butanoic acid
CID 46229789
Tert-butyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 74080449
3-[4-(Trifluoromethyl)phenyl]-2-isoxazoline-5-one
CID 101809705
ethyl (2E)-2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 101885738
3-(4-Methylphenyl)-5(4H)-isoxazolone
CID 600231
2-Methyl-5-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]pent-3-yn-2-yl acetate
CID 129839366
Methyl 3-[4-(trifluoromethyl)phenyl]-5-(4-methoxy-4-methylpentyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 129839514
Methyl 5-[(1e)-prop-1-en-1-yl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 129839565
(5z)-6,10-Dimethyl-2-[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]undeca-5,9-dien-2-yl acetate
CID 129839578
Methyl 3-[4-(trifluoromethyl)phenyl]-4-(4-methoxy-4-methylpentyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 129839613
ethyl 2-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate
CID 162397989
ethyl 2-[4-[(E)-C-butyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate
CID 162397990

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]heptanoate?
The IUPAC name of tert-butyl 7-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]heptanoate (CID 134163440) is tert-butyl 7-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]heptanoate.
What is the SMILES notation for tert-butyl 7-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]heptanoate?
The canonical SMILES for tert-butyl 7-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]heptanoate is CC(C)(C)OC(=O)CCCCCCc1ccc(C(=NO)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 7-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]heptanoate?
The InChIKey is PKEFTCBXDIRMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO3/c1-18(2,3)26-16(24)9-7-5-4-6-8-14-10-12-15(13-11-14)17(23-25)19(20,21)22/h10-13,25H,4-9H2,1-3H3.
What are the key properties of tert-butyl 7-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]heptanoate?
tert-butyl 7-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]heptanoate has a molecular weight of 373.42 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]heptanoate is sourced from PubChem (CID 134163440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).