3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol

C9H9ClF3NO — CID 114317858

IUPAC3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol
SMILESOc1cccc(Cl)c1CNCC(F)(F)F
InChIInChI=1S/C9H9ClF3NO/c10-7-2-1-3-8(15)6(7)4-14-5-9(11,12)13/h1-3,14-15H,4-5H2
InChIKeyORIHHFXTIVQPSM-UHFFFAOYSA-N
MW239.62 g/mol
LogP2.70
Rot. Bonds3

About 3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol

3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol (PubChem CID 114317858) has the molecular formula C9H9ClF3NO and a molecular weight of 239.62 g/mol. Its IUPAC name is 3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol
PubChem CID114317858
Molecular FormulaC9H9ClF3NO
Molecular Weight239.62 g/mol
Exact Mass239.03
IUPAC Name3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol
SMILESOc1cccc(Cl)c1CNCC(F)(F)F
InChIInChI=1S/C9H9ClF3NO/c10-7-2-1-3-8(15)6(7)4-14-5-9(11,12)13/h1-3,14-15H,4-5H2
InChIKeyORIHHFXTIVQPSM-UHFFFAOYSA-N
XLogP2.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol
CID 115625573
N-[(2,6-dichlorophenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226497
3-chloro-2-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenol
CID 103731573
3-chloro-2-[(2-ethylbutylamino)methyl]phenol
CID 115625696
2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 112690862
3-chloro-2-[[(2,5-difluorophenyl)methylamino]methyl]phenol
CID 78960259
3-chloro-2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol
CID 115564169
3-chloro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]phenol
CID 114318227
3-chloro-2-[[(1-methylcyclopropyl)methylamino]methyl]phenol
CID 103724323
3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol
CID 96958757
3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol
CID 103735921
3-chloro-2-[[(1-hydroxycyclopentyl)methylamino]methyl]phenol
CID 78960288

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol (CID 114317858) is 3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol is Oc1cccc(Cl)c1CNCC(F)(F)F.
What is the InChIKey of 3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol?
The InChIKey is ORIHHFXTIVQPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO/c10-7-2-1-3-8(15)6(7)4-14-5-9(11,12)13/h1-3,14-15H,4-5H2.
What are the key properties of 3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol?
3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol has a molecular weight of 239.62 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2,2,2-trifluoroethylamino)methyl]phenol is sourced from PubChem (CID 114317858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).