2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid

C14H21FN2O2 — CID 115352494

IUPAC2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid
SMILESCCC(Nc1ccc(N(C)C(C)C)c(F)c1)C(=O)O
InChIInChI=1S/C14H21FN2O2/c1-5-12(14(18)19)16-10-6-7-13(11(15)8-10)17(4)9(2)3/h6-9,12,16H,5H2,1-4H3,(H,18,19)
InChIKeyICYOWQCPTDPCHC-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.95
Rot. Bonds6

About 2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid

2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid (PubChem CID 115352494) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid
PubChem CID115352494
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid
SMILESCCC(Nc1ccc(N(C)C(C)C)c(F)c1)C(=O)O
InChIInChI=1S/C14H21FN2O2/c1-5-12(14(18)19)16-10-6-7-13(11(15)8-10)17(4)9(2)3/h6-9,12,16H,5H2,1-4H3,(H,18,19)
InChIKeyICYOWQCPTDPCHC-UHFFFAOYSA-N
XLogP2.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine
CID 43679336
ethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
CID 61063654
2-(4-fluoro-3-methylanilino)butanoic acid
CID 64670151
2-fluoro-4-N-(1-methoxypropan-2-yl)-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 62536605
(2S)-2-amino-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-methylpentanamide
CID 61173891
2-fluoro-1-N-methyl-4-N-(1-phenylethyl)-1-N-propan-2-ylbenzene-1,4-diamine
CID 43679351
4-N-(2-ethylbutyl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 43679319
2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid
CID 115353116
2-(3-carbamoyl-4-fluoroanilino)butanoic acid
CID 115352673
N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-4-hydroxypentanamide
CID 79200604
2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid
CID 61327848
2-amino-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-2-methylbutanamide
CID 79796549

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid?
The IUPAC name of 2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid (CID 115352494) is 2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid?
The canonical SMILES for 2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid is CCC(Nc1ccc(N(C)C(C)C)c(F)c1)C(=O)O.
What is the InChIKey of 2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid?
The InChIKey is ICYOWQCPTDPCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-5-12(14(18)19)16-10-6-7-13(11(15)8-10)17(4)9(2)3/h6-9,12,16H,5H2,1-4H3,(H,18,19).
What are the key properties of 2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid?
2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]butanoic acid is sourced from PubChem (CID 115352494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).