2-[cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]acetic acid

C13H14F3NO2S — CID 65057479

IUPAC2-[cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(SC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)20-11-5-1-9(2-6-11)7-17(8-12(18)19)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,18,19)
InChIKeyUQOLRISWAVAKBL-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.35
Rot. Bonds6

About 2-[cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]acetic acid

2-[cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]acetic acid (PubChem CID 65057479) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-[cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]acetic acid
PubChem CID65057479
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name2-[cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(SC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)20-11-5-1-9(2-6-11)7-17(8-12(18)19)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,18,19)
InChIKeyUQOLRISWAVAKBL-UHFFFAOYSA-N
XLogP3.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetic acid;hydrochloride
CID 170903356
2-[cyclopropyl(pyridin-4-ylmethyl)amino]acetic acid;dihydrochloride
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2-[cyclopentyl-[(4-cyclopropylphenyl)methyl]amino]acetic acid
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2-[cyclohexyl-[(4-methylphenyl)methyl]amino]acetic acid
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2-[(4-fluorophenyl)methyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]acetic acid
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2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid
CID 65058170
2-[cyclopropyl-[(4-hydroxy-3,5-dimethylphenyl)methyl]amino]acetic acid
CID 65057571
2-[(4-chloro-3-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 65058356
2-[carboxymethyl-[4-(trifluoromethyl)cyclohexyl]amino]acetic acid
CID 65065934
2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 138037839
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide
CID 56812522
2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]acetic acid (CID 65057479) is 2-[cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]acetic acid is O=C(O)CN(Cc1ccc(SC(F)(F)F)cc1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]acetic acid?
The InChIKey is UQOLRISWAVAKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)20-11-5-1-9(2-6-11)7-17(8-12(18)19)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,18,19).
What are the key properties of 2-[cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]acetic acid?
2-[cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]acetic acid has a molecular weight of 305.32 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 65057479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).