1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine

C17H25BrFN — CID 65086513

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
SMILESCC(C)C1CCCC(N)(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C17H25BrFN/c1-12(2)14-4-3-8-17(20,9-7-14)11-13-5-6-16(19)15(18)10-13/h5-6,10,12,14H,3-4,7-9,11,20H2,1-2H3
InChIKeyDILZNNHXXFUJRY-UHFFFAOYSA-N
MW342.30 g/mol
LogP5.06
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine

1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine (PubChem CID 65086513) has the molecular formula C17H25BrFN and a molecular weight of 342.30 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
PubChem CID65086513
Molecular FormulaC17H25BrFN
Molecular Weight342.30 g/mol
Exact Mass341.12
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
SMILESCC(C)C1CCCC(N)(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C17H25BrFN/c1-12(2)14-4-3-8-17(20,9-7-14)11-13-5-6-16(19)15(18)10-13/h5-6,10,12,14H,3-4,7-9,11,20H2,1-2H3
InChIKeyDILZNNHXXFUJRY-UHFFFAOYSA-N
XLogP5.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.30
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65079897
1-[(3-bromo-4-fluorophenyl)methyl]-4-propylcycloheptan-1-amine
CID 65086350
1-(2,3-dihydro-1H-inden-5-ylmethyl)-4-propan-2-ylcycloheptan-1-amine
CID 65086277
1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65422980
1-[(3-methylphenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65086856
1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65086657
1-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65316535
1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine
CID 107450204
1-[(3,4-difluorophenyl)methyl]-4-propylcycloheptan-1-amine
CID 82919808
1-[(3-bromo-4-fluorophenyl)methoxymethyl]cyclopentan-1-amine
CID 64571813
2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 63401105
1-[(4-chloro-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine
CID 107450124

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine (CID 65086513) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine is CC(C)C1CCCC(N)(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine?
The InChIKey is DILZNNHXXFUJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN/c1-12(2)14-4-3-8-17(20,9-7-14)11-13-5-6-16(19)15(18)10-13/h5-6,10,12,14H,3-4,7-9,11,20H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine?
1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine has a molecular weight of 342.30 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine is sourced from PubChem (CID 65086513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).