N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine

C12H12BrF4N — CID 114158640

IUPACN-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
SMILESCC(NC1(C(F)(F)F)CC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H12BrF4N/c1-7(8-2-3-10(14)9(13)6-8)18-11(4-5-11)12(15,16)17/h2-3,6-7,18H,4-5H2,1H3
InChIKeyKLGMXXACRIUAST-UHFFFAOYSA-N
MW326.13 g/mol
LogP4.33
Rot. Bonds3

About N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine

N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine (PubChem CID 114158640) has the molecular formula C12H12BrF4N and a molecular weight of 326.13 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
PubChem CID114158640
Molecular FormulaC12H12BrF4N
Molecular Weight326.13 g/mol
Exact Mass325.01
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
SMILESCC(NC1(C(F)(F)F)CC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H12BrF4N/c1-7(8-2-3-10(14)9(13)6-8)18-11(4-5-11)12(15,16)17/h2-3,6-7,18H,4-5H2,1H3
InChIKeyKLGMXXACRIUAST-UHFFFAOYSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine
CID 103902896
N-[1-(5-bromothiophen-2-yl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106210270
1-[[1-(3-bromo-4-fluorophenyl)ethylamino]methyl]cyclopentan-1-ol
CID 65105321
N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-phenylethanamine
CID 43755957
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methylcyclopropan-1-amine
CID 62396524
3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol
CID 103778624
2-bromo-1-fluoro-4-(1-fluoroethyl)benzene
CID 84686324
N-[1-(3-bromo-4-fluorophenyl)ethyl]aniline
CID 43756125
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,6-dichloro-4-fluoroaniline
CID 83076232
(2S)-2-[1-(3-bromo-4-fluorophenyl)ethylamino]propan-1-ol
CID 103788936
2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol
CID 65315700
1-(3-bromo-4-fluorophenyl)-N-(cyclohexylmethyl)ethanamine
CID 43775644

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine (CID 114158640) is N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine is CC(NC1(C(F)(F)F)CC1)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine?
The InChIKey is KLGMXXACRIUAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF4N/c1-7(8-2-3-10(14)9(13)6-8)18-11(4-5-11)12(15,16)17/h2-3,6-7,18H,4-5H2,1H3.
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine?
N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine has a molecular weight of 326.13 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine is sourced from PubChem (CID 114158640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).