N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine

C17H22BrF2N — CID 106271386

IUPACN-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine
SMILESFc1ccc(Br)c(F)c1CC1(CNC2CC2)CCCCC1
InChIInChI=1S/C17H22BrF2N/c18-14-6-7-15(19)13(16(14)20)10-17(8-2-1-3-9-17)11-21-12-4-5-12/h6-7,12,21H,1-5,8-11H2
InChIKeyZSSHPKASDJDNTQ-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.97
Rot. Bonds5

About N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine

N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine (PubChem CID 106271386) has the molecular formula C17H22BrF2N and a molecular weight of 358.27 g/mol. Its IUPAC name is N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine
PubChem CID106271386
Molecular FormulaC17H22BrF2N
Molecular Weight358.27 g/mol
Exact Mass357.09
IUPAC NameN-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine
SMILESFc1ccc(Br)c(F)c1CC1(CNC2CC2)CCCCC1
InChIInChI=1S/C17H22BrF2N/c18-14-6-7-15(19)13(16(14)20)10-17(8-2-1-3-9-17)11-21-12-4-5-12/h6-7,12,21H,1-5,8-11H2
InChIKeyZSSHPKASDJDNTQ-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.97
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
[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopentyl]methanol
CID 106273685
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 106271623
N-[[1-[(3,4-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine
CID 82930846
3-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-3-methylcyclopentan-1-amine
CID 106273067
N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine
CID 106271457
[1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylcyclohexyl]methanamine
CID 106273588
1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 106264797
1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272814
4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol
CID 106265494
1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylcyclopentyl)methyl]methanamine
CID 114165676
N-[[1-[(5-fluoro-2-methylphenyl)methyl]cyclopentyl]methyl]cyclopropanamine
CID 105374919

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine (CID 106271386) is N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine is Fc1ccc(Br)c(F)c1CC1(CNC2CC2)CCCCC1.
What is the InChIKey of N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine?
The InChIKey is ZSSHPKASDJDNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF2N/c18-14-6-7-15(19)13(16(14)20)10-17(8-2-1-3-9-17)11-21-12-4-5-12/h6-7,12,21H,1-5,8-11H2.
What are the key properties of N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine?
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine has a molecular weight of 358.27 g/mol, XLogP of 4.97, 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]cyclohexyl]methyl]cyclopropanamine is sourced from PubChem (CID 106271386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).