2-(aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol

C13H17BrF3NO — CID 141203010

IUPAC2-(aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol
SMILESCC(C)(CC(O)(CN)C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C13H17BrF3NO/c1-11(2,9-4-3-5-10(14)6-9)7-12(19,8-18)13(15,16)17/h3-6,19H,7-8,18H2,1-2H3
InChIKeyWEQGQAMKXZSMER-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.37
Rot. Bonds4

About 2-(aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol

2-(aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol (PubChem CID 141203010) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol.

Molecular Properties

Compound Name2-(aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol
PubChem CID141203010
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name2-(aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol
SMILESCC(C)(CC(O)(CN)C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C13H17BrF3NO/c1-11(2,9-4-3-5-10(14)6-9)7-12(19,8-18)13(15,16)17/h3-6,19H,7-8,18H2,1-2H3
InChIKeyWEQGQAMKXZSMER-UHFFFAOYSA-N
XLogP3.37
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-Amino-1-(3-bromophenyl)-2-methylbutan-2-ol hydrochloride
CID 155943823
2-(Aminomethyl)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-methylpentan-2-ol
CID 17935623
(S)-1-Amino-2-(5-bromo-2-fluoro-phenyl)-propan-2-ol
CID 66666122
1-Amino-2-(5-bromo-2-fluorophenyl)propan-2-ol
CID 66666123
6-(3-Bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol
CID 87250891
(4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol
CID 87282098
4-(3-Bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol
CID 118532431
1-[Amino-(3-bromophenyl)methyl]-4-fluorocyclohexan-1-ol
CID 121280946
4-Amino-3-(5-bromo-2-fluorophenyl)-2,2-difluorobutan-1-ol
CID 123452041
4-(2-Bromophenyl)-1,1,1-trifluoro-2-methanimidoyl-4-methylpentan-2-ol
CID 141115774
2-(Aminomethyl)-1,1,1-trifluoro-4-methyl-4-phenylpentan-2-ol
CID 141203013
2-(Aminomethyl)-1,1,1-trifluoro-4-(3-fluorophenyl)-4-methylpentan-2-ol
CID 141208350

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol?
The IUPAC name of 2-(aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol (CID 141203010) is 2-(aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol.
What is the SMILES notation for 2-(aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol?
The canonical SMILES for 2-(aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol is CC(C)(CC(O)(CN)C(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of 2-(aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol?
The InChIKey is WEQGQAMKXZSMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-11(2,9-4-3-5-10(14)6-9)7-12(19,8-18)13(15,16)17/h3-6,19H,7-8,18H2,1-2H3.
What are the key properties of 2-(aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol?
2-(aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol has a molecular weight of 340.18 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(3-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol is sourced from PubChem (CID 141203010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).