3-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

C18H12ClF6N3O — CID 170759694

IUPAC3-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(N)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H12ClF6N3O/c1-28-13(7-14(27-28)18(23,24)25)9-3-5-12(26)15(16(9)29)8-2-4-11(19)10(6-8)17(20,21)22/h2-7,29H,26H2,1H3
InChIKeyOEGVWRBCYBENEU-UHFFFAOYSA-N
MW435.76 g/mol
LogP5.73
Rot. Bonds2

About 3-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

3-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 170759694) has the molecular formula C18H12ClF6N3O and a molecular weight of 435.76 g/mol. Its IUPAC name is 3-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name3-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
PubChem CID170759694
Molecular FormulaC18H12ClF6N3O
Molecular Weight435.76 g/mol
Exact Mass435.06
IUPAC Name3-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(N)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H12ClF6N3O/c1-28-13(7-14(27-28)18(23,24)25)9-3-5-12(26)15(16(9)29)8-2-4-11(19)10(6-8)17(20,21)22/h2-7,29H,26H2,1H3
InChIKeyOEGVWRBCYBENEU-UHFFFAOYSA-N
XLogP5.73
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.76
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 171779180
2-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 171779188
5-(4-Chloroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 137183368
5-[(4-chlorophenyl)methylamino]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183369
5-[(4-Chlorophenyl)methylamino]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 137183370
5-Amino-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 137183371
5-(3,4-Difluoroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 137183382
4-chloro-N-[3-hydroxy-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 155398841
4-chloro-N-[3-hydroxy-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 155402075
3-[(4-Chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402268
3-[(4-chlorophenyl)methylamino]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 155402273
5-[[4-Chloro-3-(trifluoromethyl)anilino]methyl]-2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402278

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The IUPAC name of 3-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 170759694) is 3-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 3-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 3-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1ccc(N)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 3-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The InChIKey is OEGVWRBCYBENEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF6N3O/c1-28-13(7-14(27-28)18(23,24)25)9-3-5-12(26)15(16(9)29)8-2-4-11(19)10(6-8)17(20,21)22/h2-7,29H,26H2,1H3.
What are the key properties of 3-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
3-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 435.76 g/mol, XLogP of 5.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 170759694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).