methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate

C14H19BrFNO2 — CID 104578657

IUPACmethyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1ccc(F)cc1Br)C(=O)OC
InChIInChI=1S/C14H19BrFNO2/c1-4-9(2)13(14(18)19-3)17-8-10-5-6-11(16)7-12(10)15/h5-7,9,13,17H,4,8H2,1-3H3
InChIKeyQZZFAYUCURFJPC-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.27
Rot. Bonds6

About methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate

methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate (PubChem CID 104578657) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate
PubChem CID104578657
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Namemethyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1ccc(F)cc1Br)C(=O)OC
InChIInChI=1S/C14H19BrFNO2/c1-4-9(2)13(14(18)19-3)17-8-10-5-6-11(16)7-12(10)15/h5-7,9,13,17H,4,8H2,1-3H3
InChIKeyQZZFAYUCURFJPC-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.27
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
2-[(2-bromo-4-fluorophenyl)methylamino]propanamide
CID 43430625
methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
CID 122158474
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 114841893
2-amino-N-[(2-bromo-4-fluorophenyl)methyl]propanamide
CID 119297944
methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate
CID 43732350
(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid
CID 120510398
3-[(2-bromo-4-fluorophenyl)methylamino]butan-1-ol
CID 81421994
methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate
CID 43732481
methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate
CID 106344845
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348351

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate (CID 104578657) is methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate is CCC(C)C(NCc1ccc(F)cc1Br)C(=O)OC.
What is the InChIKey of methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate?
The InChIKey is QZZFAYUCURFJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-4-9(2)13(14(18)19-3)17-8-10-5-6-11(16)7-12(10)15/h5-7,9,13,17H,4,8H2,1-3H3.
What are the key properties of methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate?
methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate has a molecular weight of 332.21 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate is sourced from PubChem (CID 104578657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).