1-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid

C9H14F3NO3 — CID 145202543

IUPAC1-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid
SMILESCN(C(CCO)C(F)(F)F)C1(C(=O)O)CC1
InChIInChI=1S/C9H14F3NO3/c1-13(8(3-4-8)7(15)16)6(2-5-14)9(10,11)12/h6,14H,2-5H2,1H3,(H,15,16)
InChIKeyFCUXNPYAVNDDCQ-UHFFFAOYSA-N
MW241.21 g/mol
LogP0.85
Rot. Bonds5

About 1-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid

1-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid (PubChem CID 145202543) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 1-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid
PubChem CID145202543
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name1-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid
SMILESCN(C(CCO)C(F)(F)F)C1(C(=O)O)CC1
InChIInChI=1S/C9H14F3NO3/c1-13(8(3-4-8)7(15)16)6(2-5-14)9(10,11)12/h6,14H,2-5H2,1H3,(H,15,16)
InChIKeyFCUXNPYAVNDDCQ-UHFFFAOYSA-N
XLogP0.85
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
CID 134423704
1-[(4-Ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid
CID 145202564
2-[Methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
CID 145202628
(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid
CID 150946959
2-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbutanoic acid
CID 61604919
2-[Cyclopropyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 61605121
2-[Methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
CID 61818917
2-[Methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid
CID 63900062
2-Methyl-2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanoic acid
CID 63900687
2-[Methyl-[2-(trifluoromethoxy)ethyl]amino]butanoic acid
CID 65805021
2-[[Cyclopropyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 80996218
4,4,4-Trifluoro-3-[2-hydroxyethyl(methyl)amino]butanoic acid
CID 83821487

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid (CID 145202543) is 1-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid is CN(C(CCO)C(F)(F)F)C1(C(=O)O)CC1.
What is the InChIKey of 1-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid?
The InChIKey is FCUXNPYAVNDDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-13(8(3-4-8)7(15)16)6(2-5-14)9(10,11)12/h6,14H,2-5H2,1H3,(H,15,16).
What are the key properties of 1-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid?
1-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid has a molecular weight of 241.21 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 145202543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).