methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate

C12H13ClF3NO3 — CID 168636571

IUPACmethyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1NCC(O)CCl
InChIInChI=1S/C12H13ClF3NO3/c1-20-11(19)9-3-2-7(12(14,15)16)4-10(9)17-6-8(18)5-13/h2-4,8,17-18H,5-6H2,1H3
InChIKeyYQGNMEGTLVILFF-UHFFFAOYSA-N
MW311.69 g/mol
LogP2.50
Rot. Bonds5

About methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate

methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate (PubChem CID 168636571) has the molecular formula C12H13ClF3NO3 and a molecular weight of 311.69 g/mol. Its IUPAC name is methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate
PubChem CID168636571
Molecular FormulaC12H13ClF3NO3
Molecular Weight311.69 g/mol
Exact Mass311.05
IUPAC Namemethyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1NCC(O)CCl
InChIInChI=1S/C12H13ClF3NO3/c1-20-11(19)9-3-2-7(12(14,15)16)4-10(9)17-6-8(18)5-13/h2-4,8,17-18H,5-6H2,1H3
InChIKeyYQGNMEGTLVILFF-UHFFFAOYSA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate
CID 168639762
1-chloro-3-[2-(diethylamino)-5-(trifluoromethyl)anilino]propan-2-ol
CID 168638288
methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate
CID 168639740
methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate
CID 142297622
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate
CID 168640097
1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol
CID 168638004
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate
CID 168637723
methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 168594620
methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate
CID 10525434
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate
CID 168639894
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
CID 169337670

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate (CID 168636571) is methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)cc1NCC(O)CCl.
What is the InChIKey of methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate?
The InChIKey is YQGNMEGTLVILFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO3/c1-20-11(19)9-3-2-7(12(14,15)16)4-10(9)17-6-8(18)5-13/h2-4,8,17-18H,5-6H2,1H3.
What are the key properties of methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate?
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate has a molecular weight of 311.69 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 168636571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).