3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol

C9H8ClF4NO — CID 83108551

IUPAC3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol
SMILESOC(CNc1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H8ClF4NO/c10-6-3-5(1-2-7(6)11)15-4-8(16)9(12,13)14/h1-3,8,15-16H,4H2
InChIKeyQYYKWULGPJEJJG-UHFFFAOYSA-N
MW257.61 g/mol
LogP2.81
Rot. Bonds3

About 3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol

3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol (PubChem CID 83108551) has the molecular formula C9H8ClF4NO and a molecular weight of 257.61 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol
PubChem CID83108551
Molecular FormulaC9H8ClF4NO
Molecular Weight257.61 g/mol
Exact Mass257.02
IUPAC Name3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol
SMILESOC(CNc1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H8ClF4NO/c10-6-3-5(1-2-7(6)11)15-4-8(16)9(12,13)14/h1-3,8,15-16H,4H2
InChIKeyQYYKWULGPJEJJG-UHFFFAOYSA-N
XLogP2.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.61
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(3-chloro-4-fluoroanilino)propan-2-ol
CID 39240659
2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile
CID 63899643
2-(3-chloro-4-fluoroanilino)-1-phenylethanol
CID 82045081
3-(4-chloro-2-fluoroanilino)-1,1,1-trifluoropropan-2-ol
CID 63901070
2-(3-chloro-4-fluoroanilino)-1-(3,4-difluorophenyl)ethanol
CID 83108562
3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide
CID 82086359
3-chloro-4-fluoro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 113263684
1-(3-chloro-4-fluoroanilino)-3-(diethylamino)propan-2-ol
CID 83108692
4-chloro-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenol
CID 126847001
3-(4-chloro-2-methylanilino)-1,1,1-trifluoropropan-2-ol
CID 126846999
4-[2-(3-chloro-4-fluoroanilino)-1-hydroxyethyl]benzonitrile
CID 83108931
1-(3-chloro-4-fluoroanilino)-3-(2-fluorophenoxy)propan-2-ol
CID 83095315

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol (CID 83108551) is 3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol is OC(CNc1ccc(F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol?
The InChIKey is QYYKWULGPJEJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF4NO/c10-6-3-5(1-2-7(6)11)15-4-8(16)9(12,13)14/h1-3,8,15-16H,4H2.
What are the key properties of 3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol?
3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol has a molecular weight of 257.61 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 83108551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).