3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol

C15H13ClF3NO — CID 116698960

IUPAC3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol
SMILESCC(Nc1cc(Cl)cc(C(F)(F)F)c1)c1cccc(O)c1
InChIInChI=1S/C15H13ClF3NO/c1-9(10-3-2-4-14(21)5-10)20-13-7-11(15(17,18)19)6-12(16)8-13/h2-9,20-21H,1H3
InChIKeyXCAGVHGFEWWRJD-UHFFFAOYSA-N
MW315.72 g/mol
LogP5.24
Rot. Bonds3

About 3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol

3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol (PubChem CID 116698960) has the molecular formula C15H13ClF3NO and a molecular weight of 315.72 g/mol. Its IUPAC name is 3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol.

Molecular Properties

Compound Name3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol
PubChem CID116698960
Molecular FormulaC15H13ClF3NO
Molecular Weight315.72 g/mol
Exact Mass315.06
IUPAC Name3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol
SMILESCC(Nc1cc(Cl)cc(C(F)(F)F)c1)c1cccc(O)c1
InChIInChI=1S/C15H13ClF3NO/c1-9(10-3-2-4-14(21)5-10)20-13-7-11(15(17,18)19)6-12(16)8-13/h2-9,20-21H,1H3
InChIKeyXCAGVHGFEWWRJD-UHFFFAOYSA-N
XLogP5.24
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.72
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dichloro-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43106074
3-bromo-N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)aniline
CID 65491388
3-[1-(3-bromo-4-fluoroanilino)ethyl]phenol
CID 104775910
3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline
CID 116698994
2-fluoro-4-[1-(3-hydroxyphenyl)ethylamino]phenol
CID 64793713
N-tert-butyl-2-[3-chloro-5-(trifluoromethyl)anilino]propanamide
CID 116699575
3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 43107164
3-[1-(2,6-dibromoanilino)ethyl]phenol
CID 107597330
3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 116699143
N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-(trifluoromethyl)aniline
CID 83058691
3-[1-(4-methylsulfanylanilino)ethyl]phenol
CID 43192285
3-[1-(2-bromo-4-chloroanilino)ethyl]phenol
CID 81263630

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol?
The IUPAC name of 3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol (CID 116698960) is 3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol.
What is the SMILES notation for 3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol?
The canonical SMILES for 3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol is CC(Nc1cc(Cl)cc(C(F)(F)F)c1)c1cccc(O)c1.
What is the InChIKey of 3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol?
The InChIKey is XCAGVHGFEWWRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO/c1-9(10-3-2-4-14(21)5-10)20-13-7-11(15(17,18)19)6-12(16)8-13/h2-9,20-21H,1H3.
What are the key properties of 3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol?
3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol has a molecular weight of 315.72 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-chloro-5-(trifluoromethyl)anilino]ethyl]phenol is sourced from PubChem (CID 116698960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).