methyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate

C16H21F3N2O3 — CID 162695114

IUPACmethyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate
SMILESCCCCCN(C)C(=O)N(c1ccc(C(=O)OC)cc1)C(F)(F)F
InChIInChI=1S/C16H21F3N2O3/c1-4-5-6-11-20(2)15(23)21(16(17,18)19)13-9-7-12(8-10-13)14(22)24-3/h7-10H,4-6,11H2,1-3H3
InChIKeyALMZKKLAWMRFHK-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.04
Rot. Bonds6

About methyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate

methyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate (PubChem CID 162695114) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is methyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate
PubChem CID162695114
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Namemethyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate
SMILESCCCCCN(C)C(=O)N(c1ccc(C(=O)OC)cc1)C(F)(F)F
InChIInChI=1S/C16H21F3N2O3/c1-4-5-6-11-20(2)15(23)21(16(17,18)19)13-9-7-12(8-10-13)14(22)24-3/h7-10H,4-6,11H2,1-3H3
InChIKeyALMZKKLAWMRFHK-UHFFFAOYSA-N
XLogP4.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-[butyl(methyl)amino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156042
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
methyl 4-nonanoylbenzoate
CID 70923237
methyl 4-dodecylselanylbenzoate
CID 15497347
pentyl 4-[hexyl(methyl)amino]benzoate
CID 139769099
methyl benzoate;pentane
CID 142510193
methyl 4-(1,1-difluoropropyl)benzoate
CID 116991958
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate?
The IUPAC name of methyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate (CID 162695114) is methyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate.
What is the SMILES notation for methyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate?
The canonical SMILES for methyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate is CCCCCN(C)C(=O)N(c1ccc(C(=O)OC)cc1)C(F)(F)F.
What is the InChIKey of methyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate?
The InChIKey is ALMZKKLAWMRFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-4-5-6-11-20(2)15(23)21(16(17,18)19)13-9-7-12(8-10-13)14(22)24-3/h7-10H,4-6,11H2,1-3H3.
What are the key properties of methyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate?
methyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate has a molecular weight of 346.35 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate is sourced from PubChem (CID 162695114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).