3-(chloroamino)-1,1,1-trifluoro-2-methylpropan-2-ol

C4H7ClF3NO — CID 89167714

IUPAC3-(chloroamino)-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC(O)(CNCl)C(F)(F)F
InChIInChI=1S/C4H7ClF3NO/c1-3(10,2-9-5)4(6,7)8/h9-10H,2H2,1H3
InChIKeyBMNXZVKMTFGGOK-UHFFFAOYSA-N
MW177.55 g/mol
LogP1.04
Rot. Bonds2

About 3-(chloroamino)-1,1,1-trifluoro-2-methylpropan-2-ol

3-(chloroamino)-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 89167714) has the molecular formula C4H7ClF3NO and a molecular weight of 177.55 g/mol. Its IUPAC name is 3-(chloroamino)-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-(chloroamino)-1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID89167714
Molecular FormulaC4H7ClF3NO
Molecular Weight177.55 g/mol
Exact Mass177.02
IUPAC Name3-(chloroamino)-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC(O)(CNCl)C(F)(F)F
InChIInChI=1S/C4H7ClF3NO/c1-3(10,2-9-5)4(6,7)8/h9-10H,2H2,1H3
InChIKeyBMNXZVKMTFGGOK-UHFFFAOYSA-N
XLogP1.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.55
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

3-Amino-1,1,1-trifluoro-2-(trifluoromethyl)propan-2-ol
CID 12023677
3-Amino-1,1,1-trifluoro-2-methylpropan-2-ol hydrochloride
CID 71757351
3-Amino-1,1-difluoro-2-methylpropan-2-ol
CID 80611068
(S)-3-Amino-1,1,1-trifluoro-2-methylpropan-2-ol
CID 58442301
3-Amino-1,1,1-trifluoro-2-methylpropan-2-ol
CID 13620759
(S)-3-amino-1,1,1-trifluoro-2-methylpropan-2-ol hydrochloride
CID 86657664
3,3,3-Trifluoro-2-hydroxy-2-methyl-propyl-ammonium
CID 86657675
2-Propanol,3-amino-1,1,1-trifluoro-2-methyl-,(2R)-
CID 88855714
2-(Aminomethyl)-1,1,1-trifluorobutan-2-ol;hydrochloride
CID 121379133
[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]azanide
CID 153997911
(3,3,3-Trifluoro-2-hydroxy-2-methylpropyl)azanide
CID 154457385
[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]azanide
CID 159632774

Frequently Asked Questions

What is the IUPAC name of 3-(chloroamino)-1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of 3-(chloroamino)-1,1,1-trifluoro-2-methylpropan-2-ol (CID 89167714) is 3-(chloroamino)-1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for 3-(chloroamino)-1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for 3-(chloroamino)-1,1,1-trifluoro-2-methylpropan-2-ol is CC(O)(CNCl)C(F)(F)F.
What is the InChIKey of 3-(chloroamino)-1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is BMNXZVKMTFGGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClF3NO/c1-3(10,2-9-5)4(6,7)8/h9-10H,2H2,1H3.
What are the key properties of 3-(chloroamino)-1,1,1-trifluoro-2-methylpropan-2-ol?
3-(chloroamino)-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 177.55 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloroamino)-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 89167714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).