N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine

C11H13BrF3N — CID 66872334

IUPACN-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3N/c1-7(2)16-6-8-3-9(11(13,14)15)5-10(12)4-8/h3-5,7,16H,6H2,1-2H3
InChIKeyIDLRPSLLIPSPMS-UHFFFAOYSA-N
MW296.13 g/mol
LogP3.97
Rot. Bonds3

About N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine

N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine (PubChem CID 66872334) has the molecular formula C11H13BrF3N and a molecular weight of 296.13 g/mol. Its IUPAC name is N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine
PubChem CID66872334
Molecular FormulaC11H13BrF3N
Molecular Weight296.13 g/mol
Exact Mass295.02
IUPAC NameN-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3N/c1-7(2)16-6-8-3-9(11(13,14)15)5-10(12)4-8/h3-5,7,16H,6H2,1-2H3
InChIKeyIDLRPSLLIPSPMS-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Benzenemethanamine, 3-bromo-N-methyl-
CID 457588
Benzenemethanamine, 3-bromo-N-ethyl-
CID 457589
N-(3-bromobenzyl)-N-(4-fluorobenzyl)amine
CID 834406
Methyl((1-(3-(trifluoromethyl)phenyl)ethyl))amine
CID 16771160
N-(3-bromobenzyl)-N-pentylamine
CID 11958382
N-(3-bromobenzyl)-N-hexylamine
CID 11958384
Benzenemethanamine, 3-bromo-N-propyl-
CID 457590
Benzenemethanamine, 3-bromo-N-butyl-
CID 457591
Benzenemethanamine, 2-bromo-N-ethyl-
CID 485401
Benzenemethanamine, N-ethyl-3-(trifluoromethyl)-
CID 485415
Benzenemethanamine, N-propyl-3-(trifluoromethyl)-
CID 485416
Benzenemethanamine, N-(1-methylethyl)-3-(trifluoromethyl)-
CID 485417

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine (CID 66872334) is N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine is CC(C)NCc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine?
The InChIKey is IDLRPSLLIPSPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N/c1-7(2)16-6-8-3-9(11(13,14)15)5-10(12)4-8/h3-5,7,16H,6H2,1-2H3.
What are the key properties of N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine?
N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine has a molecular weight of 296.13 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 66872334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).