methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate

C16H15ClFNO2 — CID 60990687

IUPACmethyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate
SMILESCOC(=O)C(C)(Nc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H15ClFNO2/c1-16(15(20)21-2,19-12-6-4-3-5-7-12)11-8-9-14(18)13(17)10-11/h3-10,19H,1-2H3
InChIKeyPVLLEGIBHOWBNL-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.98
Rot. Bonds4

About methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate

methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate (PubChem CID 60990687) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate
PubChem CID60990687
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Namemethyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate
SMILESCOC(=O)C(C)(Nc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H15ClFNO2/c1-16(15(20)21-2,19-12-6-4-3-5-7-12)11-8-9-14(18)13(17)10-11/h3-10,19H,1-2H3
InChIKeyPVLLEGIBHOWBNL-UHFFFAOYSA-N
XLogP3.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-anilino-2-(3-chloro-4-fluorophenyl)propanoic acid
CID 60991913
methyl 2-anilino-2-(3-bromo-4-fluorophenyl)propanoate
CID 62913154
methyl 2-(3-chloroanilino)-2-phenylpropanoate
CID 60991426
methyl 2-anilino-2-(4-hydroxyphenyl)propanoate
CID 60991506
methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate
CID 60993351
methyl 2-(4-methylanilino)-2-phenylpropanoate
CID 60990669
ethyl 2-anilino-2-(3-chlorophenyl)propanoate
CID 60992307
2-(2-chloroanilino)-2-(3-chloro-4-fluorophenyl)propanamide
CID 60996580
methyl 2-(4-fluoroanilino)-2-(4-methylphenyl)propanoate
CID 60992217
2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid
CID 61340503
methyl 2-(4-bromophenyl)-2-(3-fluoroanilino)propanoate
CID 60993042
2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 43754391

Frequently Asked Questions

What is the IUPAC name of methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate?
The IUPAC name of methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate (CID 60990687) is methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate?
The canonical SMILES for methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate is COC(=O)C(C)(Nc1ccccc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate?
The InChIKey is PVLLEGIBHOWBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c1-16(15(20)21-2,19-12-6-4-3-5-7-12)11-8-9-14(18)13(17)10-11/h3-10,19H,1-2H3.
What are the key properties of methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate?
methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate has a molecular weight of 307.75 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate is sourced from PubChem (CID 60990687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).