methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride

C17H19ClF3NO2 — CID 174654867

IUPACmethyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride
SMILESCOC(=O)C(N)CC1(C(F)(F)F)C=CC(c2ccccc2)=CC1.Cl
InChIInChI=1S/C17H18F3NO2.ClH/c1-23-15(22)14(21)11-16(17(18,19)20)9-7-13(8-10-16)12-5-3-2-4-6-12;/h2-9,14H,10-11,21H2,1H3;1H
InChIKeyBGMDTRABECLGPP-UHFFFAOYSA-N
MW361.79 g/mol
LogP3.89
Rot. Bonds4

About methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride

methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride (PubChem CID 174654867) has the molecular formula C17H19ClF3NO2 and a molecular weight of 361.79 g/mol. Its IUPAC name is methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride
PubChem CID174654867
Molecular FormulaC17H19ClF3NO2
Molecular Weight361.79 g/mol
Exact Mass361.11
IUPAC Namemethyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride
SMILESCOC(=O)C(N)CC1(C(F)(F)F)C=CC(c2ccccc2)=CC1.Cl
InChIInChI=1S/C17H18F3NO2.ClH/c1-23-15(22)14(21)11-16(17(18,19)20)9-7-13(8-10-16)12-5-3-2-4-6-12;/h2-9,14H,10-11,21H2,1H3;1H
InChIKeyBGMDTRABECLGPP-UHFFFAOYSA-N
XLogP3.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid
CID 174854595
3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid
CID 174438854
tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate
CID 174422621
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-amino-4,4-difluoro-4-phenylbutanoate
CID 66940111
2-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 170991718
methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 118356487
2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 174487988
1-[1-(2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
CID 69279440
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
1-methyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 70019499
2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propanoic acid
CID 175244826

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride?
The IUPAC name of methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride (CID 174654867) is methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride is COC(=O)C(N)CC1(C(F)(F)F)C=CC(c2ccccc2)=CC1.Cl.
What is the InChIKey of methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride?
The InChIKey is BGMDTRABECLGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2.ClH/c1-23-15(22)14(21)11-16(17(18,19)20)9-7-13(8-10-16)12-5-3-2-4-6-12;/h2-9,14H,10-11,21H2,1H3;1H.
What are the key properties of methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride?
methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride has a molecular weight of 361.79 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride is sourced from PubChem (CID 174654867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).