2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride

C15H12ClF6NO3 — CID 171255541

IUPAC2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride
SMILESCl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cccc(OC(F)(F)F)c1O
InChIInChI=1S/C15H11F6NO3.ClH/c16-14(17,18)24-9-6-4-8(5-7-9)12(22)10-2-1-3-11(13(10)23)25-15(19,20)21;/h1-7,12,23H,22H2;1H/t12-;/m0./s1
InChIKeyCRCFCBJOIDSQPJ-YDALLXLXSA-N
MW403.71 g/mol
LogP4.66
Rot. Bonds4

About 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride (PubChem CID 171255541) has the molecular formula C15H12ClF6NO3 and a molecular weight of 403.71 g/mol. Its IUPAC name is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride
PubChem CID171255541
Molecular FormulaC15H12ClF6NO3
Molecular Weight403.71 g/mol
Exact Mass403.04
IUPAC Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride
SMILESCl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cccc(OC(F)(F)F)c1O
InChIInChI=1S/C15H11F6NO3.ClH/c16-14(17,18)24-9-6-4-8(5-7-9)12(22)10-2-1-3-11(13(10)23)25-15(19,20)21;/h1-7,12,23H,22H2;1H/t12-;/m0./s1
InChIKeyCRCFCBJOIDSQPJ-YDALLXLXSA-N
XLogP4.66
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.71
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-6-fluorophenol;hydrochloride
CID 171239132
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol
CID 171239131
(S)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239727
(R)-(2-fluoro-3-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171248230
6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253436
2-[(1S)-1-aminoethyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171255504
6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,3-difluorophenol
CID 171256466
(R)-[2-fluoro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171249000
2-[(1S)-1-amino-2-fluoroethyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171258866
(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240516
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride
CID 171246757
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol
CID 171251792

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride?
The IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride (CID 171255541) is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride is Cl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cccc(OC(F)(F)F)c1O.
What is the InChIKey of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride?
The InChIKey is CRCFCBJOIDSQPJ-YDALLXLXSA-N. The full InChI is InChI=1S/C15H11F6NO3.ClH/c16-14(17,18)24-9-6-4-8(5-7-9)12(22)10-2-1-3-11(13(10)23)25-15(19,20)21;/h1-7,12,23H,22H2;1H/t12-;/m0./s1.
What are the key properties of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride?
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride has a molecular weight of 403.71 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride is sourced from PubChem (CID 171255541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).