N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine

C14H18BrF2N — CID 106271623

IUPACN-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine
SMILESCC(C)NCC1(Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C14H18BrF2N/c1-9(2)18-8-14(5-6-14)7-10-12(16)4-3-11(15)13(10)17/h3-4,9,18H,5-8H2,1-2H3
InChIKeyITPVLYJPSHZBDM-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.05
Rot. Bonds5

About N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine

N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine (PubChem CID 106271623) has the molecular formula C14H18BrF2N and a molecular weight of 318.21 g/mol. Its IUPAC name is N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine
PubChem CID106271623
Molecular FormulaC14H18BrF2N
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC NameN-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine
SMILESCC(C)NCC1(Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C14H18BrF2N/c1-9(2)18-8-14(5-6-14)7-10-12(16)4-3-11(15)13(10)17/h3-4,9,18H,5-8H2,1-2H3
InChIKeyITPVLYJPSHZBDM-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopentyl]methyl]ethanamine
CID 106271392
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine
CID 106271386
[1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylcyclohexyl]methanamine
CID 106273588
[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopentyl]methanol
CID 106273685
N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 103049761
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66026670
N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66023794
N-[[1-[(3-bromothiophen-2-yl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66024242
1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 114165735
1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 106264797
3-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-3-methylcyclopentan-1-amine
CID 106273067
1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylcyclopentyl)methyl]methanamine
CID 114165676

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine (CID 106271623) is N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine is CC(C)NCC1(Cc2c(F)ccc(Br)c2F)CC1.
What is the InChIKey of N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine?
The InChIKey is ITPVLYJPSHZBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2N/c1-9(2)18-8-14(5-6-14)7-10-12(16)4-3-11(15)13(10)17/h3-4,9,18H,5-8H2,1-2H3.
What are the key properties of N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine?
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine has a molecular weight of 318.21 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine is sourced from PubChem (CID 106271623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).