2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid

C16H20F3NO3 — CID 167932367

IUPAC2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid
SMILESCc1cc(C(F)(F)F)ccc1CNC(C(=O)O)C1CCOCC1
InChIInChI=1S/C16H20F3NO3/c1-10-8-13(16(17,18)19)3-2-12(10)9-20-14(15(21)22)11-4-6-23-7-5-11/h2-3,8,11,14,20H,4-7,9H2,1H3,(H,21,22)
InChIKeyMKNOASIPNIHLOS-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.98
Rot. Bonds5

About 2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid

2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid (PubChem CID 167932367) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid.

Molecular Properties

Compound Name2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid
PubChem CID167932367
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid
SMILESCc1cc(C(F)(F)F)ccc1CNC(C(=O)O)C1CCOCC1
InChIInChI=1S/C16H20F3NO3/c1-10-8-13(16(17,18)19)3-2-12(10)9-20-14(15(21)22)11-4-6-23-7-5-11/h2-3,8,11,14,20H,4-7,9H2,1H3,(H,21,22)
InChIKeyMKNOASIPNIHLOS-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-2-[(4-fluoro-2-methylphenyl)methylamino]acetic acid
CID 65059821
2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid
CID 166253483
N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 102754125
4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509707
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-2-(oxan-4-yl)acetic acid
CID 167842135
2-amino-N-[2-methyl-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120785843
2-cyclopropyl-2-[(4-methylthiophen-3-yl)methylamino]acetic acid
CID 103258667
2-(benzylamino)-2-(oxolan-3-yl)acetic acid
CID 54889756
2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid
CID 66479518
2-cyclopropyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 62697267
N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine
CID 102754281
2-(3-fluoro-5-methylanilino)-2-(oxan-4-yl)acetic acid
CID 79049887

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid?
The IUPAC name of 2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid (CID 167932367) is 2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid.
What is the SMILES notation for 2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid?
The canonical SMILES for 2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid is Cc1cc(C(F)(F)F)ccc1CNC(C(=O)O)C1CCOCC1.
What is the InChIKey of 2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid?
The InChIKey is MKNOASIPNIHLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-10-8-13(16(17,18)19)3-2-12(10)9-20-14(15(21)22)11-4-6-23-7-5-11/h2-3,8,11,14,20H,4-7,9H2,1H3,(H,21,22).
What are the key properties of 2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid?
2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid has a molecular weight of 331.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2-(oxan-4-yl)acetic acid is sourced from PubChem (CID 167932367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).