2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid

C16H18F3NO3 — CID 141098044

IUPAC2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCC(C)(C)CNC1(C(F)(F)F)Oc2ccccc2C=C1C(=O)O
InChIInChI=1S/C16H18F3NO3/c1-14(2,3)9-20-15(16(17,18)19)11(13(21)22)8-10-6-4-5-7-12(10)23-15/h4-8,20H,9H2,1-3H3,(H,21,22)
InChIKeyKVZDQRMVBPLCFM-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.44
Rot. Bonds3

About 2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid

2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid (PubChem CID 141098044) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
PubChem CID141098044
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCC(C)(C)CNC1(C(F)(F)F)Oc2ccccc2C=C1C(=O)O
InChIInChI=1S/C16H18F3NO3/c1-14(2,3)9-20-15(16(17,18)19)11(13(21)22)8-10-6-4-5-7-12(10)23-15/h4-8,20H,9H2,1-3H3,(H,21,22)
InChIKeyKVZDQRMVBPLCFM-UHFFFAOYSA-N
XLogP3.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774364
2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141097825
2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 154448945
(2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 99992703
2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098191
2-(2-methoxyphenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774404
2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 174486877
2-[(2-oxo-1-pyridinyl)methyl]-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 151952299
2-(4-hydroxyphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774321
2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774341
2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774329
2-(3-chlorophenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774384

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The IUPAC name of 2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid (CID 141098044) is 2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The canonical SMILES for 2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid is CC(C)(C)CNC1(C(F)(F)F)Oc2ccccc2C=C1C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The InChIKey is KVZDQRMVBPLCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-14(2,3)9-20-15(16(17,18)19)11(13(21)22)8-10-6-4-5-7-12(10)23-15/h4-8,20H,9H2,1-3H3,(H,21,22).
What are the key properties of 2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid?
2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid has a molecular weight of 329.32 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 141098044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).