methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate

C16H14F3NO3 — CID 171250951

IUPACmethyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate
SMILESCOC(=O)c1cccc([C@H](N)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H14F3NO3/c1-22-15(21)12-4-2-3-11(9-12)14(20)10-5-7-13(8-6-10)23-16(17,18)19/h2-9,14H,20H2,1H3/t14-/m1/s1
InChIKeyPKKFLAFUJNVDLZ-CQSZACIVSA-N
MW325.29 g/mol
LogP3.42
Rot. Bonds4

About methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate

methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate (PubChem CID 171250951) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate
PubChem CID171250951
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Namemethyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate
SMILESCOC(=O)c1cccc([C@H](N)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H14F3NO3/c1-22-15(21)12-4-2-3-11(9-12)14(20)10-5-7-13(8-6-10)23-16(17,18)19/h2-9,14H,20H2,1H3/t14-/m1/s1
InChIKeyPKKFLAFUJNVDLZ-CQSZACIVSA-N
XLogP3.42
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171245719
(S)-[3-(difluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171241669
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947
methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171233377
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
(S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171242513
methyl 3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 4963798

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate?
The IUPAC name of methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate (CID 171250951) is methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate.
What is the SMILES notation for methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate?
The canonical SMILES for methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate is COC(=O)c1cccc([C@H](N)c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate?
The InChIKey is PKKFLAFUJNVDLZ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-22-15(21)12-4-2-3-11(9-12)14(20)10-5-7-13(8-6-10)23-16(17,18)19/h2-9,14H,20H2,1H3/t14-/m1/s1.
What are the key properties of methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate?
methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate has a molecular weight of 325.29 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate is sourced from PubChem (CID 171250951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).