methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate

C15H20F3NO2 — CID 116534264

IUPACmethyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate
SMILESCOC(=O)c1ccc(C)c(NC(C)CCCC(F)(F)F)c1
InChIInChI=1S/C15H20F3NO2/c1-10-6-7-12(14(20)21-3)9-13(10)19-11(2)5-4-8-15(16,17)18/h6-7,9,11,19H,4-5,8H2,1-3H3
InChIKeyDMFVZKAJDDHZJE-UHFFFAOYSA-N
MW303.32 g/mol
LogP4.31
Rot. Bonds6

About methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate

methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate (PubChem CID 116534264) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate
PubChem CID116534264
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Namemethyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate
SMILESCOC(=O)c1ccc(C)c(NC(C)CCCC(F)(F)F)c1
InChIInChI=1S/C15H20F3NO2/c1-10-6-7-12(14(20)21-3)9-13(10)19-11(2)5-4-8-15(16,17)18/h6-7,9,11,19H,4-5,8H2,1-3H3
InChIKeyDMFVZKAJDDHZJE-UHFFFAOYSA-N
XLogP4.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methyl-3-(octan-2-ylamino)benzoate
CID 43680521
3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
CID 116534457
methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate
CID 43680459
2-methyl-N-(6,6,6-trifluorohexan-2-yl)-5-(trifluoromethyl)aniline
CID 116534878
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456
methyl 4-chloro-3-(nonan-2-ylamino)benzoate
CID 43714755
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
CID 133184077
methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534048
methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate
CID 62535082
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
CID 22287213
methyl 3-(2,2-dimethoxyethylamino)-4-methylbenzoate
CID 63685165

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate?
The IUPAC name of methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate (CID 116534264) is methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate?
The canonical SMILES for methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate is COC(=O)c1ccc(C)c(NC(C)CCCC(F)(F)F)c1.
What is the InChIKey of methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate?
The InChIKey is DMFVZKAJDDHZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-10-6-7-12(14(20)21-3)9-13(10)19-11(2)5-4-8-15(16,17)18/h6-7,9,11,19H,4-5,8H2,1-3H3.
What are the key properties of methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate?
methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate has a molecular weight of 303.32 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate is sourced from PubChem (CID 116534264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).