ethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate

C16H16F3NO2 — CID 146167906

IUPACethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate
SMILESCCOC(=O)C[C@@H](Nc1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C16H16F3NO2/c1-2-22-15(21)10-14(16(17,18)19)20-13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14,20H,2,10H2,1H3/t14-/m1/s1
InChIKeyVNPZYUZWFSOTLN-CQSZACIVSA-N
MW311.30 g/mol
LogP4.14
Rot. Bonds5

About ethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate

ethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate (PubChem CID 146167906) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is ethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate.

Molecular Properties

Compound Nameethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate
PubChem CID146167906
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Nameethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate
SMILESCCOC(=O)C[C@@H](Nc1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C16H16F3NO2/c1-2-22-15(21)10-14(16(17,18)19)20-13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14,20H,2,10H2,1H3/t14-/m1/s1
InChIKeyVNPZYUZWFSOTLN-CQSZACIVSA-N
XLogP4.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(4-(naphthalen-1-ylamino)-4-oxobutanamido)acetate (5b)
CID 129012663
ethyl (3R)-4,4,4-trifluoro-3-(4-methylanilino)butanoate
CID 146167852
Methyl 3-(2-naphthylamino)propanoate
CID 2986830
(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide;2,2,2-trifluoroacetic acid
CID 46916243
2,2,3,3-tetrafluoropropyl 4-(N-naphthylcarbamoyl)butanoate
CID 2252083
N-(3-methoxypropyl)naphthalen-1-amine;hydrochloride
CID 177800561
Ethyl 3-[4-(trifluoromethyl)anilino]butanoate
CID 61715563
(S)-N-(1-naphthyl)leucine
CID 14746886
(s)-N-(1-naphthyl) leucine octadecyl ester
CID 15021116
N-(2-naphthyl) alanine undecyl ester
CID 57117072
ethyl (2S)-2-(naphthalen-1-ylamino)propanoate
CID 67181959
Ethyl 3-anilino-2,2-difluoro-3-phenylpropanoate
CID 16090040

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate?
The IUPAC name of ethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate (CID 146167906) is ethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate.
What is the SMILES notation for ethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate?
The canonical SMILES for ethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate is CCOC(=O)C[C@@H](Nc1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of ethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate?
The InChIKey is VNPZYUZWFSOTLN-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-2-22-15(21)10-14(16(17,18)19)20-13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14,20H,2,10H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate?
ethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate has a molecular weight of 311.30 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4,4,4-trifluoro-3-(naphthalen-1-ylamino)butanoate is sourced from PubChem (CID 146167906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).