methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate

C13H16F3NO2 — CID 66098530

IUPACmethyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate
SMILESCOC(=O)CC(c1ccc(C(F)(F)F)cc1)C(C)N
InChIInChI=1S/C13H16F3NO2/c1-8(17)11(7-12(18)19-2)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,11H,7,17H2,1-2H3
InChIKeySCWKPRBLMJTFRW-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.70
Rot. Bonds4

About methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate

methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate (PubChem CID 66098530) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate
PubChem CID66098530
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Namemethyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate
SMILESCOC(=O)CC(c1ccc(C(F)(F)F)cc1)C(C)N
InChIInChI=1S/C13H16F3NO2/c1-8(17)11(7-12(18)19-2)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,11H,7,17H2,1-2H3
InChIKeySCWKPRBLMJTFRW-UHFFFAOYSA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-amino-3-[4-(methoxymethyl)phenyl]pentanoate
CID 66097697
methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate
CID 2759911
methyl 4-amino-3-(6-methyl-3-pyridinyl)pentanoate
CID 104823955
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 171211560
methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
CID 90894430
methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 65235964
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979
methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 120705825
methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate
CID 66096264
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate?
The IUPAC name of methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate (CID 66098530) is methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate.
What is the SMILES notation for methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate?
The canonical SMILES for methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate is COC(=O)CC(c1ccc(C(F)(F)F)cc1)C(C)N.
What is the InChIKey of methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate?
The InChIKey is SCWKPRBLMJTFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-8(17)11(7-12(18)19-2)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,11H,7,17H2,1-2H3.
What are the key properties of methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate?
methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate has a molecular weight of 275.27 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate is sourced from PubChem (CID 66098530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).