3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol

C13H10ClF3N2O — CID 82812257

IUPAC3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol
SMILESOc1cccc(Cl)c1CNc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H10ClF3N2O/c14-10-2-1-3-11(20)9(10)7-18-8-4-5-12(19-6-8)13(15,16)17/h1-6,18,20H,7H2
InChIKeyRTECJZGAODWVQM-UHFFFAOYSA-N
MW302.68 g/mol
LogP4.07
Rot. Bonds3

About 3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol

3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol (PubChem CID 82812257) has the molecular formula C13H10ClF3N2O and a molecular weight of 302.68 g/mol. Its IUPAC name is 3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol
PubChem CID82812257
Molecular FormulaC13H10ClF3N2O
Molecular Weight302.68 g/mol
Exact Mass302.04
IUPAC Name3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol
SMILESOc1cccc(Cl)c1CNc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H10ClF3N2O/c14-10-2-1-3-11(20)9(10)7-18-8-4-5-12(19-6-8)13(15,16)17/h1-6,18,20H,7H2
InChIKeyRTECJZGAODWVQM-UHFFFAOYSA-N
XLogP4.07
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.68
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-difluorophenyl)methyl]-6-(trifluoromethyl)pyridin-3-amine
CID 82811102
3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol
CID 107588343
3-chloro-2-[(4-hydroxy-3-methylanilino)methyl]phenol
CID 113276536
2-hydroxy-N-[6-(trifluoromethyl)-3-pyridinyl]benzenesulfonamide
CID 82795405
3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 114317962
3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol
CID 114317858
3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol
CID 115564169
3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol
CID 79479384
3-[(2-chloro-6-hydroxyphenyl)methylamino]benzoic acid
CID 114317931
4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid
CID 82795240
[5-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]furan-2-yl]methanol
CID 82811906
3-chloro-2-[[2-fluoro-5-(trifluoromethyl)anilino]methyl]phenol
CID 114318204

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol (CID 82812257) is 3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol is Oc1cccc(Cl)c1CNc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol?
The InChIKey is RTECJZGAODWVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O/c14-10-2-1-3-11(20)9(10)7-18-8-4-5-12(19-6-8)13(15,16)17/h1-6,18,20H,7H2.
What are the key properties of 3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol?
3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol has a molecular weight of 302.68 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]phenol is sourced from PubChem (CID 82812257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).