[1-amino-2-(trifluoromethyl)cyclopropyl]methanediol

C5H8F3NO2 — CID 123230047

IUPAC[1-amino-2-(trifluoromethyl)cyclopropyl]methanediol
SMILESNC1(C(O)O)CC1C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c6-5(7,8)2-1-4(2,9)3(10)11/h2-3,10-11H,1,9H2
InChIKeyVGAKUYXOPBBPHS-UHFFFAOYSA-N
MW171.12 g/mol
LogP-0.42
Rot. Bonds1

About [1-amino-2-(trifluoromethyl)cyclopropyl]methanediol

[1-amino-2-(trifluoromethyl)cyclopropyl]methanediol (PubChem CID 123230047) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is [1-amino-2-(trifluoromethyl)cyclopropyl]methanediol.

Molecular Properties

Compound Name[1-amino-2-(trifluoromethyl)cyclopropyl]methanediol
PubChem CID123230047
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Name[1-amino-2-(trifluoromethyl)cyclopropyl]methanediol
SMILESNC1(C(O)O)CC1C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c6-5(7,8)2-1-4(2,9)3(10)11/h2-3,10-11H,1,9H2
InChIKeyVGAKUYXOPBBPHS-UHFFFAOYSA-N
XLogP-0.42
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2S)-1-amino-2-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 121215505
trans-(1S,2R)-1-amino-2-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 43810883
trans-(1S,2S)-1-(aminomethyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 167739223
ethyl 1-propanoyl-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 134469495
(2S)-2-(trifluoromethyl)cyclopropane-1,1-dicarbonitrile
CID 101231803
(3-aminothietan-3-yl)methanediol
CID 123505856
2-(trifluoromethyl)-6-azaspiro[2.5]octane
CID 105437897
[3-amino-1-[fluoro(hydroxy)methyl]cyclobutyl]-fluoromethanol
CID 134285106
2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide
CID 130507371
1,1-difluoro-3-(trifluoromethyl)cyclobutane
CID 149228087
6-(trifluoromethyl)spiro[3.3]heptan-2-ol
CID 167729964
(2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine
CID 167065006

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(trifluoromethyl)cyclopropyl]methanediol?
The IUPAC name of [1-amino-2-(trifluoromethyl)cyclopropyl]methanediol (CID 123230047) is [1-amino-2-(trifluoromethyl)cyclopropyl]methanediol.
What is the SMILES notation for [1-amino-2-(trifluoromethyl)cyclopropyl]methanediol?
The canonical SMILES for [1-amino-2-(trifluoromethyl)cyclopropyl]methanediol is NC1(C(O)O)CC1C(F)(F)F.
What is the InChIKey of [1-amino-2-(trifluoromethyl)cyclopropyl]methanediol?
The InChIKey is VGAKUYXOPBBPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2/c6-5(7,8)2-1-4(2,9)3(10)11/h2-3,10-11H,1,9H2.
What are the key properties of [1-amino-2-(trifluoromethyl)cyclopropyl]methanediol?
[1-amino-2-(trifluoromethyl)cyclopropyl]methanediol has a molecular weight of 171.12 g/mol, XLogP of -0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(trifluoromethyl)cyclopropyl]methanediol is sourced from PubChem (CID 123230047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).