2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid

C16H18F3NO3 — CID 141097825

IUPAC2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCC(C)CCNC1(C(F)(F)F)Oc2ccccc2C=C1C(=O)O
InChIInChI=1S/C16H18F3NO3/c1-10(2)7-8-20-15(16(17,18)19)12(14(21)22)9-11-5-3-4-6-13(11)23-15/h3-6,9-10,20H,7-8H2,1-2H3,(H,21,22)
InChIKeyPFMIHVYVKGBJOJ-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.44
Rot. Bonds5

About 2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid

2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid (PubChem CID 141097825) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
PubChem CID141097825
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCC(C)CCNC1(C(F)(F)F)Oc2ccccc2C=C1C(=O)O
InChIInChI=1S/C16H18F3NO3/c1-10(2)7-8-20-15(16(17,18)19)12(14(21)22)9-11-5-3-4-6-13(11)23-15/h3-6,9-10,20H,7-8H2,1-2H3,(H,21,22)
InChIKeyPFMIHVYVKGBJOJ-UHFFFAOYSA-N
XLogP3.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098044
2-(methylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774364
2-[(2-oxo-1-pyridinyl)methyl]-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 151952299
2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 174486877
(2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 99992703
2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098191
2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774341
2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774329
2-(2-methoxyphenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774404
2-(3-chlorophenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774384
6-methyl-N-(3-methylbutyl)-2-(trifluoromethyl)chromen-2-amine
CID 141097826
ethyl 2-hydroxy-2-methylchromene-3-carboxylate
CID 102081434

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The IUPAC name of 2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid (CID 141097825) is 2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid.
What is the SMILES notation for 2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The canonical SMILES for 2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid is CC(C)CCNC1(C(F)(F)F)Oc2ccccc2C=C1C(=O)O.
What is the InChIKey of 2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The InChIKey is PFMIHVYVKGBJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-10(2)7-8-20-15(16(17,18)19)12(14(21)22)9-11-5-3-4-6-13(11)23-15/h3-6,9-10,20H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid?
2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid has a molecular weight of 329.32 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 141097825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).