methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate

C14H19ClFNO2 — CID 114841893

IUPACmethyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1cc(Cl)ccc1F)C(=O)OC
InChIInChI=1S/C14H19ClFNO2/c1-4-9(2)13(14(18)19-3)17-8-10-7-11(15)5-6-12(10)16/h5-7,9,13,17H,4,8H2,1-3H3
InChIKeyWMLRIVADRFVZEB-UHFFFAOYSA-N
MW287.76 g/mol
LogP3.16
Rot. Bonds6

About methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate

methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate (PubChem CID 114841893) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate
PubChem CID114841893
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC Namemethyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1cc(Cl)ccc1F)C(=O)OC
InChIInChI=1S/C14H19ClFNO2/c1-4-9(2)13(14(18)19-3)17-8-10-7-11(15)5-6-12(10)16/h5-7,9,13,17H,4,8H2,1-3H3
InChIKeyWMLRIVADRFVZEB-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 43230998
methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate
CID 43732353
methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 61142716
methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate
CID 104578657
4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 107452538
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 114842197
methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate
CID 104979957
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910013
methyl 2-(4-chloroanilino)-3-methylpentanoate
CID 61319355
(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]-3,3-dimethylbutanamide
CID 99825957
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylhexan-2-amine
CID 114842422

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate (CID 114841893) is methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate is CCC(C)C(NCc1cc(Cl)ccc1F)C(=O)OC.
What is the InChIKey of methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate?
The InChIKey is WMLRIVADRFVZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2/c1-4-9(2)13(14(18)19-3)17-8-10-7-11(15)5-6-12(10)16/h5-7,9,13,17H,4,8H2,1-3H3.
What are the key properties of methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate?
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate has a molecular weight of 287.76 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate is sourced from PubChem (CID 114841893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).