methyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate

C19H20F3NO2 — CID 134957516

IUPACmethyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(C)(C)[C@H](Nc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3NO2/c1-18(2,17(24)25-3)16(23-15-7-5-4-6-8-15)13-9-11-14(12-10-13)19(20,21)22/h4-12,16,23H,1-3H3/t16-/m1/s1
InChIKeyLQXZQPASUMQHHP-MRXNPFEDSA-N
MW351.37 g/mol
LogP5.06
Rot. Bonds5

About methyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate

methyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 134957516) has the molecular formula C19H20F3NO2 and a molecular weight of 351.37 g/mol. Its IUPAC name is methyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID134957516
Molecular FormulaC19H20F3NO2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Namemethyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(C)(C)[C@H](Nc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3NO2/c1-18(2,17(24)25-3)16(23-15-7-5-4-6-8-15)13-9-11-14(12-10-13)19(20,21)22/h4-12,16,23H,1-3H3/t16-/m1/s1
InChIKeyLQXZQPASUMQHHP-MRXNPFEDSA-N
XLogP5.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.37
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-({[4-(Trifluoromethyl)phenyl]methyl}amino)phenyl]propanoic acid
CID 24825494
3-(4-{[(4-Methylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825496
3-(4-{[(3-Fluorophenyl)methyl]amino}phenyl)propanoic acid
CID 24825497
Diethyl [anilino(phenyl)methyl]malonate
CID 2899272
3-[4-[[3-(Trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid
CID 54586984
Dimethyl [phenyl(phenylamino)methyl]propanedioate
CID 3385833
Ethyl (1,2,3,4-tetrahydroquinolin-2-yl)acetate
CID 10822751
3-{4-[({4-[(Dimethylamino)methyl]phenyl}methyl)amino]phenyl}propanoic acid
CID 24825500
7-[4-[[4-(Methylamino)phenyl]methyl]phenyl]heptanoic acid
CID 15667426
5-[4-[3-(Cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid
CID 121446929
5-[4-[2-(Cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid
CID 121447156
Hydrocinnamic acid, 3-(2-fluoroethylamino)-, methyl ester, hydrochloride
CID 14597

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate (CID 134957516) is methyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)C(C)(C)[C@H](Nc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is LQXZQPASUMQHHP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20F3NO2/c1-18(2,17(24)25-3)16(23-15-7-5-4-6-8-15)13-9-11-14(12-10-13)19(20,21)22/h4-12,16,23H,1-3H3/t16-/m1/s1.
What are the key properties of methyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 351.37 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 134957516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).