4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid

C14H18BrF2NO2 — CID 106264697

IUPAC4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H18BrF2NO2/c1-9(2)18(7-3-4-13(19)20)8-10-12(16)6-5-11(15)14(10)17/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyDBHQLPAFEZHSRM-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.80
Rot. Bonds7

About 4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid

4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid (PubChem CID 106264697) has the molecular formula C14H18BrF2NO2 and a molecular weight of 350.20 g/mol. Its IUPAC name is 4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid
PubChem CID106264697
Molecular FormulaC14H18BrF2NO2
Molecular Weight350.20 g/mol
Exact Mass349.05
IUPAC Name4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H18BrF2NO2/c1-9(2)18(7-3-4-13(19)20)8-10-12(16)6-5-11(15)14(10)17/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyDBHQLPAFEZHSRM-UHFFFAOYSA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide
CID 106264204
2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 114165830
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
CID 106264703
5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid
CID 59419163
4-[(2-chloro-3-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 112652712
4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
CID 104792716
4-[propan-2-yl(pyridin-4-ylmethyl)amino]butanoic acid
CID 60833614
4-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833954
4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid
CID 65058874
4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 64768912
4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid
CID 106273954

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid (CID 106264697) is 4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid?
The InChIKey is DBHQLPAFEZHSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO2/c1-9(2)18(7-3-4-13(19)20)8-10-12(16)6-5-11(15)14(10)17/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of 4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid?
4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid has a molecular weight of 350.20 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 106264697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).