2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid

C14H18FNO3 — CID 79049887

IUPAC2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid
SMILESCc1cc(F)cc(NC(C(=O)O)C2CCOCC2)c1
InChIInChI=1S/C14H18FNO3/c1-9-6-11(15)8-12(7-9)16-13(14(17)18)10-2-4-19-5-3-10/h6-8,10,13,16H,2-5H2,1H3,(H,17,18)
InChIKeyDYJNMFKFGVPAJQ-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.43
Rot. Bonds4

About 2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid

2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid (PubChem CID 79049887) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid
PubChem CID79049887
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid
SMILESCc1cc(F)cc(NC(C(=O)O)C2CCOCC2)c1
InChIInChI=1S/C14H18FNO3/c1-9-6-11(15)8-12(7-9)16-13(14(17)18)10-2-4-19-5-3-10/h6-8,10,13,16H,2-5H2,1H3,(H,17,18)
InChIKeyDYJNMFKFGVPAJQ-UHFFFAOYSA-N
XLogP2.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid
CID 62384897
methyl 2-(3-fluoro-5-methylanilino)-2-(oxolan-3-yl)acetate
CID 79049491
2-cyclohex-3-en-1-yl-2-(3-fluoro-5-methylanilino)acetic acid
CID 79049578
2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid
CID 82838300
N-(dicyclopropylmethyl)-3-fluoro-5-methylaniline
CID 79054393
N-cyclohexyl-2-(3-fluoro-5-methylanilino)propanamide
CID 79055402
2-cyclopropyl-2-(3,5-dichloroanilino)acetic acid
CID 103233225
methyl 2-anilino-2-(oxan-4-yl)acetate
CID 62386905
1-(3-fluoro-5-methylphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 79703603
2-(3-fluoro-5-methylanilino)-2-(4-methylcyclohexyl)ethanol
CID 79047274
2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid
CID 54890217
N-(1-cyclopropylpropan-2-yl)-3-fluoro-5-methylaniline
CID 115928729

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid?
The IUPAC name of 2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid (CID 79049887) is 2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid.
What is the SMILES notation for 2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid?
The canonical SMILES for 2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid is Cc1cc(F)cc(NC(C(=O)O)C2CCOCC2)c1.
What is the InChIKey of 2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid?
The InChIKey is DYJNMFKFGVPAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9-6-11(15)8-12(7-9)16-13(14(17)18)10-2-4-19-5-3-10/h6-8,10,13,16H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid?
2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid has a molecular weight of 267.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid is sourced from PubChem (CID 79049887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).