2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol

C16H15BrF3NO — CID 72722956

IUPAC2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol
SMILESCN(Cc1ccccc1O)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C16H15BrF3NO/c1-21(9-11-4-2-3-5-15(11)22)10-12-8-13(16(18,19)20)6-7-14(12)17/h2-8,22H,9-10H2,1H3
InChIKeyVRPMAQKEZMTCTP-UHFFFAOYSA-N
MW374.20 g/mol
LogP4.81
Rot. Bonds4

About 2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol

2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol (PubChem CID 72722956) has the molecular formula C16H15BrF3NO and a molecular weight of 374.20 g/mol. Its IUPAC name is 2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol
PubChem CID72722956
Molecular FormulaC16H15BrF3NO
Molecular Weight374.20 g/mol
Exact Mass373.03
IUPAC Name2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol
SMILESCN(Cc1ccccc1O)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C16H15BrF3NO/c1-21(9-11-4-2-3-5-15(11)22)10-12-8-13(16(18,19)20)6-7-14(12)17/h2-8,22H,9-10H2,1H3
InChIKeyVRPMAQKEZMTCTP-UHFFFAOYSA-N
XLogP4.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122037242
2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122036887
N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine
CID 143282104
N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 145448262
tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 162340809
N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline
CID 115511992
2-[[2,2-difluoroethyl(methyl)amino]methyl]phenol
CID 115624862
4-bromo-3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]phenol
CID 82981104
3-[(2-bromophenyl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 63901849
ethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol
CID 167677663
N-[(2-hydroxyphenyl)methyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 51120447
4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
CID 63074188

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol?
The IUPAC name of 2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol (CID 72722956) is 2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol.
What is the SMILES notation for 2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol?
The canonical SMILES for 2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol is CN(Cc1ccccc1O)Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol?
The InChIKey is VRPMAQKEZMTCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3NO/c1-21(9-11-4-2-3-5-15(11)22)10-12-8-13(16(18,19)20)6-7-14(12)17/h2-8,22H,9-10H2,1H3.
What are the key properties of 2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol?
2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol has a molecular weight of 374.20 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol is sourced from PubChem (CID 72722956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).