3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol

C10H12BrF3N2O — CID 114092974

IUPAC3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(NCC(O)C(F)(F)F)c(Br)cc1N
InChIInChI=1S/C10H12BrF3N2O/c1-5-2-8(6(11)3-7(5)15)16-4-9(17)10(12,13)14/h2-3,9,16-17H,4,15H2,1H3
InChIKeyMUXIHJJKIRNZBP-UHFFFAOYSA-N
MW313.12 g/mol
LogP2.67
Rot. Bonds3

About 3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol

3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol (PubChem CID 114092974) has the molecular formula C10H12BrF3N2O and a molecular weight of 313.12 g/mol. Its IUPAC name is 3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol
PubChem CID114092974
Molecular FormulaC10H12BrF3N2O
Molecular Weight313.12 g/mol
Exact Mass312.01
IUPAC Name3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(NCC(O)C(F)(F)F)c(Br)cc1N
InChIInChI=1S/C10H12BrF3N2O/c1-5-2-8(6(11)3-7(5)15)16-4-9(17)10(12,13)14/h2-3,9,16-17H,4,15H2,1H3
InChIKeyMUXIHJJKIRNZBP-UHFFFAOYSA-N
XLogP2.67
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

3-(4-chloro-2-methylanilino)-1,1,1-trifluoropropan-2-ol
CID 126846999
1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol
CID 103720904
3-(2,4-dibromo-5-methylanilino)propane-1,2-diol
CID 168596416
2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine
CID 114159601
3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol
CID 79147662
1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone
CID 114092979
3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol
CID 114146031
3-(4-chloro-2-fluoroanilino)-1,1,1-trifluoropropan-2-ol
CID 63901070
2-bromo-1-N-[(1-ethylcyclopentyl)methyl]-5-methylbenzene-1,4-diamine
CID 114124625
4-chloro-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenol
CID 126847001
2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine
CID 106037606
2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide
CID 114174899

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol (CID 114092974) is 3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol is Cc1cc(NCC(O)C(F)(F)F)c(Br)cc1N.
What is the InChIKey of 3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol?
The InChIKey is MUXIHJJKIRNZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O/c1-5-2-8(6(11)3-7(5)15)16-4-9(17)10(12,13)14/h2-3,9,16-17H,4,15H2,1H3.
What are the key properties of 3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol?
3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol has a molecular weight of 313.12 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 114092974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).