[4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol

C15H14BrF3N2O — CID 178016795

IUPAC[4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol
SMILESCc1ccc(NC(O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H14BrF3N2O/c1-9-2-4-10(5-3-9)20-14(22)21-11-6-7-13(16)12(8-11)15(17,18)19/h2-8,14,20-22H,1H3
InChIKeyHETKBSCVRGIDRY-UHFFFAOYSA-N
MW375.19 g/mol
LogP4.58
Rot. Bonds4

About [4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol

[4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol (PubChem CID 178016795) has the molecular formula C15H14BrF3N2O and a molecular weight of 375.19 g/mol. Its IUPAC name is [4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol.

Molecular Properties

Compound Name[4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol
PubChem CID178016795
Molecular FormulaC15H14BrF3N2O
Molecular Weight375.19 g/mol
Exact Mass374.02
IUPAC Name[4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol
SMILESCc1ccc(NC(O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H14BrF3N2O/c1-9-2-4-10(5-3-9)20-14(22)21-11-6-7-13(16)12(8-11)15(17,18)19/h2-8,14,20-22H,1H3
InChIKeyHETKBSCVRGIDRY-UHFFFAOYSA-N
XLogP4.58
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-3-(trifluoromethyl)anilino]propanamide
CID 60672750
(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide
CID 142885782
4-bromo-N-heptan-4-yl-3-(trifluoromethyl)aniline
CID 43680414
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3791581
ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate
CID 64853962
4-bromo-N-(dicyclopropylmethyl)-3-(trifluoromethyl)aniline
CID 43680432
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)aniline
CID 43680401
2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol
CID 43680440
N-[4-bromo-3-(trifluoromethyl)phenyl]-2,4,6-trimethylbenzamide
CID 2421792
methyl 3-[4-bromo-3-(trifluoromethyl)anilino]butanoate
CID 64853587
4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline
CID 113482494
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide
CID 43077513

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol?
The IUPAC name of [4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol (CID 178016795) is [4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol.
What is the SMILES notation for [4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol?
The canonical SMILES for [4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol is Cc1ccc(NC(O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1.
What is the InChIKey of [4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol?
The InChIKey is HETKBSCVRGIDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N2O/c1-9-2-4-10(5-3-9)20-14(22)21-11-6-7-13(16)12(8-11)15(17,18)19/h2-8,14,20-22H,1H3.
What are the key properties of [4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol?
[4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol has a molecular weight of 375.19 g/mol, XLogP of 4.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol is sourced from PubChem (CID 178016795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).