2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6-bromo-4-(trifluoromethyl)phenol

C17H11BrF9NO — CID 141180560

IUPAC2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6-bromo-4-(trifluoromethyl)phenol
SMILESOc1c(Br)cc(C(F)(F)F)cc1CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H11BrF9NO/c18-13-5-12(17(25,26)27)3-9(14(13)29)7-28-6-8-1-10(15(19,20)21)4-11(2-8)16(22,23)24/h1-5,28-29H,6-7H2
InChIKeyVVMCANRYQWDUBN-UHFFFAOYSA-N
MW496.17 g/mol
LogP6.50
Rot. Bonds4

About 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6-bromo-4-(trifluoromethyl)phenol

2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6-bromo-4-(trifluoromethyl)phenol (PubChem CID 141180560) has the molecular formula C17H11BrF9NO and a molecular weight of 496.17 g/mol. Its IUPAC name is 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6-bromo-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6-bromo-4-(trifluoromethyl)phenol
PubChem CID141180560
Molecular FormulaC17H11BrF9NO
Molecular Weight496.17 g/mol
Exact Mass494.99
IUPAC Name2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6-bromo-4-(trifluoromethyl)phenol
SMILESOc1c(Br)cc(C(F)(F)F)cc1CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H11BrF9NO/c18-13-5-12(17(25,26)27)3-9(14(13)29)7-28-6-8-1-10(15(19,20)21)4-11(2-8)16(22,23)24/h1-5,28-29H,6-7H2
InChIKeyVVMCANRYQWDUBN-UHFFFAOYSA-N
XLogP6.50
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.17
LogP ≤ 56.50
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

2-Bromo-6-(((3-bromo-5-tert-butyl-2-hydroxybenzyl)(methyl)amino)methyl)-4-tert-butylphenol
CID 241482
2-[(Benzylamino)methyl]-4-bromophenol
CID 973053
4-Bromo-2-fluoro-6-[(methylamino)methyl]phenol
CID 83895869
2-Bromo-4-Tert-Butyl-6-{[(3-Phenylpropyl)amino]methyl}phenol
CID 91754970
2-Bromo-4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenol
CID 69099540
2,4-Dibromo-6-[[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]methyl]phenol
CID 152134913
4-Bromo-2-[2-fluoro-4-[2,2,2-trifluoro-1-[(4-fluoro-4-methylpentan-2-yl)amino]ethyl]phenyl]phenol
CID 166677161
N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzenecarbothioamide
CID 174452371
2-[[(5-Bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol
CID 5245477
4-Bromo-2-[[(5-bromo-2-hydroxyphenyl)methylamino]methyl]phenol
CID 139266217
2-[[[3-(Trifluoromethyl)phenyl]methylamino]methyl]phenol
CID 28444972
4-[3-[(5-Bromo-2-fluorophenyl)methylamino]butyl]phenol
CID 43746672

Frequently Asked Questions

What is the IUPAC name of 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6-bromo-4-(trifluoromethyl)phenol?
The IUPAC name of 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6-bromo-4-(trifluoromethyl)phenol (CID 141180560) is 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6-bromo-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6-bromo-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6-bromo-4-(trifluoromethyl)phenol is Oc1c(Br)cc(C(F)(F)F)cc1CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6-bromo-4-(trifluoromethyl)phenol?
The InChIKey is VVMCANRYQWDUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF9NO/c18-13-5-12(17(25,26)27)3-9(14(13)29)7-28-6-8-1-10(15(19,20)21)4-11(2-8)16(22,23)24/h1-5,28-29H,6-7H2.
What are the key properties of 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6-bromo-4-(trifluoromethyl)phenol?
2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6-bromo-4-(trifluoromethyl)phenol has a molecular weight of 496.17 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6-bromo-4-(trifluoromethyl)phenol is sourced from PubChem (CID 141180560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).