5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline

C11H12BrF3N2 — CID 106219106

IUPAC5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline
SMILESNc1cc(Br)ccc1CNC1(C(F)(F)F)CC1
InChIInChI=1S/C11H12BrF3N2/c12-8-2-1-7(9(16)5-8)6-17-10(3-4-10)11(13,14)15/h1-2,5,17H,3-4,6,16H2
InChIKeyFYZFLTOVOXMZQP-UHFFFAOYSA-N
MW309.13 g/mol
LogP3.22
Rot. Bonds3

About 5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline

5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline (PubChem CID 106219106) has the molecular formula C11H12BrF3N2 and a molecular weight of 309.13 g/mol. Its IUPAC name is 5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline
PubChem CID106219106
Molecular FormulaC11H12BrF3N2
Molecular Weight309.13 g/mol
Exact Mass308.01
IUPAC Name5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline
SMILESNc1cc(Br)ccc1CNC1(C(F)(F)F)CC1
InChIInChI=1S/C11H12BrF3N2/c12-8-2-1-7(9(16)5-8)6-17-10(3-4-10)11(13,14)15/h1-2,5,17H,3-4,6,16H2
InChIKeyFYZFLTOVOXMZQP-UHFFFAOYSA-N
XLogP3.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline
CID 114159735
5-bromo-2-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline
CID 106293884
N-[(3-bromo-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 114158902
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106210809
N-[(5-bromothiophen-2-yl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106210234
N-[(3-bromofuran-2-yl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106210704
5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline
CID 79712891
5-bromo-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]aniline
CID 79713598
N-(1-benzothiophen-3-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine
CID 114158577
1-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropan-1-amine
CID 106209964
5-bromo-2-(cyclopropylmethyl)aniline
CID 105483648
2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile
CID 106212220

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline?
The IUPAC name of 5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline (CID 106219106) is 5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline.
What is the SMILES notation for 5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline?
The canonical SMILES for 5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline is Nc1cc(Br)ccc1CNC1(C(F)(F)F)CC1.
What is the InChIKey of 5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline?
The InChIKey is FYZFLTOVOXMZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2/c12-8-2-1-7(9(16)5-8)6-17-10(3-4-10)11(13,14)15/h1-2,5,17H,3-4,6,16H2.
What are the key properties of 5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline?
5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline has a molecular weight of 309.13 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]aniline is sourced from PubChem (CID 106219106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).