methyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate

C19H20F3NO2 — CID 10736647

IUPACmethyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(N)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H20F3NO2/c1-25-17(24)4-2-3-13-5-7-14(8-6-13)18(23)15-9-11-16(12-10-15)19(20,21)22/h5-12,18H,2-4,23H2,1H3
InChIKeyPJTAVJZYRKSROI-UHFFFAOYSA-N
MW351.37 g/mol
LogP4.25
Rot. Bonds6

About methyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate

methyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate (PubChem CID 10736647) has the molecular formula C19H20F3NO2 and a molecular weight of 351.37 g/mol. Its IUPAC name is methyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate
PubChem CID10736647
Molecular FormulaC19H20F3NO2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Namemethyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(N)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H20F3NO2/c1-25-17(24)4-2-3-13-5-7-14(8-6-13)18(23)15-9-11-16(12-10-15)19(20,21)22/h5-12,18H,2-4,23H2,1H3
InChIKeyPJTAVJZYRKSROI-UHFFFAOYSA-N
XLogP4.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(4-fluorophenyl)methylsulfamoylamino]-3-phenylpropanoate
CID 127035860
Ethyl 3-amino-3-(4-methylphenyl)propanoate
CID 577817
3-Amino-3-(4-Trifluoromethylphenyl)-Propionic Acid
CID 2766029
(2R,4S)-4-amino-5-(biphenyl-4-yl)-2-methylpentanoic acid ethyl ester hydrochloride
CID 25017086
Ethyl 3-amino-3-(4-methylphenyl)propanoate hydrochloride
CID 16495270
Methyl 3-amino-3-(4-fluorophenyl)-propionate
CID 2769454
Methyl 3-amino-3-(4-fluorophenyl)propanoate hydrochloride
CID 45792337
Hexyl 4-amino-4-phenylbutanoate--hydrogen chloride (1/1)
CID 3071073
Butyric acid, 4-amino-4-phenyl-, octyl ester, hydrochloride, DL-
CID 3071075
(s)-3-Amino-3-(4-(trifluoromethyl)phenyl)propanoic acid
CID 1482755
Ethyl 3-amino-3-(2,4-difluorophenyl)propanoate
CID 3635619
Methyl 2-amino-2-(4-(trifluoromethyl)phenyl)acetate
CID 18442492

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate (CID 10736647) is methyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(N)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate?
The InChIKey is PJTAVJZYRKSROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2/c1-25-17(24)4-2-3-13-5-7-14(8-6-13)18(23)15-9-11-16(12-10-15)19(20,21)22/h5-12,18H,2-4,23H2,1H3.
What are the key properties of methyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate?
methyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate has a molecular weight of 351.37 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[amino-[4-(trifluoromethyl)phenyl]methyl]phenyl]butanoate is sourced from PubChem (CID 10736647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).