4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol

C8H7ClF3NO — CID 77128281

IUPAC4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol
SMILESNC(c1ccc(O)cc1Cl)C(F)(F)F
InChIInChI=1S/C8H7ClF3NO/c9-6-3-4(14)1-2-5(6)7(13)8(10,11)12/h1-3,7,14H,13H2
InChIKeyXHRWZBAKBCCSQX-UHFFFAOYSA-N
MW225.60 g/mol
LogP2.61
Rot. Bonds1

About 4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol

4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol (PubChem CID 77128281) has the molecular formula C8H7ClF3NO and a molecular weight of 225.60 g/mol. Its IUPAC name is 4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol.

Molecular Properties

Compound Name4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol
PubChem CID77128281
Molecular FormulaC8H7ClF3NO
Molecular Weight225.60 g/mol
Exact Mass225.02
IUPAC Name4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol
SMILESNC(c1ccc(O)cc1Cl)C(F)(F)F
InChIInChI=1S/C8H7ClF3NO/c9-6-3-4(14)1-2-5(6)7(13)8(10,11)12/h1-3,7,14H,13H2
InChIKeyXHRWZBAKBCCSQX-UHFFFAOYSA-N
XLogP2.61
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.60
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine
CID 66511493
2-[(1R)-1-amino-2,2,2-trifluoroethyl]benzene-1,4-diol
CID 66510904
1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 43561856
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3-chloro-N,N-dimethylaniline
CID 131256078
(1R)-2,2,2-trifluoro-1-(2,3,4-trichlorophenyl)ethanamine
CID 66512062
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol
CID 66511183
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol
CID 66511072
(1S)-1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171247942
4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol
CID 130059147
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol
CID 66511004
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid
CID 66511591
(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 171242192

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol?
The IUPAC name of 4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol (CID 77128281) is 4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol.
What is the SMILES notation for 4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol?
The canonical SMILES for 4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol is NC(c1ccc(O)cc1Cl)C(F)(F)F.
What is the InChIKey of 4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol?
The InChIKey is XHRWZBAKBCCSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO/c9-6-3-4(14)1-2-5(6)7(13)8(10,11)12/h1-3,7,14H,13H2.
What are the key properties of 4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol?
4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol has a molecular weight of 225.60 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol is sourced from PubChem (CID 77128281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).