1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one

C15H18F3NO2 — CID 163507187

IUPAC1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one
SMILESC=CCCC(OCc1ccccc1)(C(=O)CN)C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-2-3-9-14(13(20)10-19,15(16,17)18)21-11-12-7-5-4-6-8-12/h2,4-8H,1,3,9-11,19H2
InChIKeyVGHDKKQGRDPHHX-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.00
Rot. Bonds8

About 1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one

1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one (PubChem CID 163507187) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one.

Molecular Properties

Compound Name1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one
PubChem CID163507187
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one
SMILESC=CCCC(OCc1ccccc1)(C(=O)CN)C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-2-3-9-14(13(20)10-19,15(16,17)18)21-11-12-7-5-4-6-8-12/h2,4-8H,1,3,9-11,19H2
InChIKeyVGHDKKQGRDPHHX-UHFFFAOYSA-N
XLogP3.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide
CID 162772534
ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
CID 162772865
bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride
CID 163534976
tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate
CID 162772804
2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol
CID 170115292
benzyl 3,3-dimethylhept-6-enoate
CID 158520959
tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate
CID 162772661
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
benzyl but-3-enoate
CID 11019385
benzyl 2-aminoacetate
CID 122130027
methyl 2-[chloro(difluoro)methyl]-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]hex-5-enoate
CID 10960403
benzyl N-(2-methylhex-5-en-2-yl)-N-prop-2-enylcarbamate
CID 118230381

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one?
The IUPAC name of 1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one (CID 163507187) is 1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one.
What is the SMILES notation for 1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one?
The canonical SMILES for 1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one is C=CCCC(OCc1ccccc1)(C(=O)CN)C(F)(F)F.
What is the InChIKey of 1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one?
The InChIKey is VGHDKKQGRDPHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-2-3-9-14(13(20)10-19,15(16,17)18)21-11-12-7-5-4-6-8-12/h2,4-8H,1,3,9-11,19H2.
What are the key properties of 1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one?
1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one has a molecular weight of 301.31 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one is sourced from PubChem (CID 163507187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).