N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine

C18H27BrFN — CID 106647563

IUPACN-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine
SMILESCCCNC(CC1CCCCCC1)c1cccc(Br)c1F
InChIInChI=1S/C18H27BrFN/c1-2-12-21-17(13-14-8-5-3-4-6-9-14)15-10-7-11-16(19)18(15)20/h7,10-11,14,17,21H,2-6,8-9,12-13H2,1H3
InChIKeyGYIMQHSKDMRUJO-UHFFFAOYSA-N
MW356.32 g/mol
LogP5.99
Rot. Bonds6

About N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine

N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine (PubChem CID 106647563) has the molecular formula C18H27BrFN and a molecular weight of 356.32 g/mol. Its IUPAC name is N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine
PubChem CID106647563
Molecular FormulaC18H27BrFN
Molecular Weight356.32 g/mol
Exact Mass355.13
IUPAC NameN-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine
SMILESCCCNC(CC1CCCCCC1)c1cccc(Br)c1F
InChIInChI=1S/C18H27BrFN/c1-2-12-21-17(13-14-8-5-3-4-6-9-14)15-10-7-11-16(19)18(15)20/h7,10-11,14,17,21H,2-6,8-9,12-13H2,1H3
InChIKeyGYIMQHSKDMRUJO-UHFFFAOYSA-N
XLogP5.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-cyclopentyl-1-(2-fluoro-3-methylphenyl)ethyl]propan-1-amine
CID 115847405
1-(3-bromo-2-fluorophenyl)-2-cycloheptyl-N-methylethanamine
CID 106647929
N-[1-(3-bromo-2-methylphenyl)-2-cyclobutylethyl]propan-1-amine
CID 115863525
N-[2-cyclohexyl-1-(2-fluorophenyl)ethyl]propan-1-amine
CID 55186438
N-[1-(3-bromo-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 106647878
N-[2-cyclopentyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine
CID 115847145
N-[1-(5-bromo-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine
CID 114895057
1-(3-bromo-2-fluorophenyl)-N-propylpentan-1-amine
CID 106645856
N-[2-cyclopentyl-1-(2-methylphenyl)ethyl]propan-1-amine
CID 63413342
N-[1-(2-bromo-4-fluorophenyl)-2-cyclobutylethyl]propan-1-amine
CID 115863366
N-[(3-bromo-2-fluorophenyl)-cycloheptylmethyl]ethanamine
CID 106645693
N-[2-cyclobutyl-1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 79522643

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine (CID 106647563) is N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine is CCCNC(CC1CCCCCC1)c1cccc(Br)c1F.
What is the InChIKey of N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine?
The InChIKey is GYIMQHSKDMRUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrFN/c1-2-12-21-17(13-14-8-5-3-4-6-9-14)15-10-7-11-16(19)18(15)20/h7,10-11,14,17,21H,2-6,8-9,12-13H2,1H3.
What are the key properties of N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine?
N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine has a molecular weight of 356.32 g/mol, XLogP of 5.99, 6 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-fluorophenyl)-2-cycloheptylethyl]propan-1-amine is sourced from PubChem (CID 106647563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).