2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol

C14H10Cl2F3NO2 — CID 171244876

IUPAC2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol
SMILESN[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(O)cc(Cl)cc1Cl
InChIInChI=1S/C14H10Cl2F3NO2/c15-8-5-10(16)12(11(21)6-8)13(20)7-1-3-9(4-2-7)22-14(17,18)19/h1-6,13,21H,20H2/t13-/m0/s1
InChIKeyPCKCGQIZJGPMOI-ZDUSSCGKSA-N
MW352.14 g/mol
LogP4.65
Rot. Bonds3

About 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol (PubChem CID 171244876) has the molecular formula C14H10Cl2F3NO2 and a molecular weight of 352.14 g/mol. Its IUPAC name is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol.

Molecular Properties

Compound Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol
PubChem CID171244876
Molecular FormulaC14H10Cl2F3NO2
Molecular Weight352.14 g/mol
Exact Mass351.00
IUPAC Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol
SMILESN[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(O)cc(Cl)cc1Cl
InChIInChI=1S/C14H10Cl2F3NO2/c15-8-5-10(16)12(11(21)6-8)13(20)7-1-3-9(4-2-7)22-14(17,18)19/h1-6,13,21H,20H2/t13-/m0/s1
InChIKeyPCKCGQIZJGPMOI-ZDUSSCGKSA-N
XLogP4.65
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 54.65
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

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol
CID 171255948
(R)-(2-chloro-3,6-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171249515
(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628508
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol
CID 171245554
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride
CID 171253007
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol
CID 171242038
(S)-(2-chloro-4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171241069
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride
CID 171254288
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromophenol
CID 171247817
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol
CID 171246523
(R)-(4-chloro-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171250333
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-chloro-4-fluorophenol;hydrochloride
CID 171255988

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol?
The IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol (CID 171244876) is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol.
What is the SMILES notation for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol?
The canonical SMILES for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol is N[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(O)cc(Cl)cc1Cl.
What is the InChIKey of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol?
The InChIKey is PCKCGQIZJGPMOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H10Cl2F3NO2/c15-8-5-10(16)12(11(21)6-8)13(20)7-1-3-9(4-2-7)22-14(17,18)19/h1-6,13,21H,20H2/t13-/m0/s1.
What are the key properties of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol?
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol has a molecular weight of 352.14 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol is sourced from PubChem (CID 171244876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).