1-[(3-bromo-4-fluorophenyl)methyl]-4-propylcycloheptan-1-amine

C17H25BrFN — CID 65086350

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(N)(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C17H25BrFN/c1-2-4-13-5-3-9-17(20,10-8-13)12-14-6-7-16(19)15(18)11-14/h6-7,11,13H,2-5,8-10,12,20H2,1H3
InChIKeySMYQPZKDRSANIW-UHFFFAOYSA-N
MW342.30 g/mol
LogP5.21
Rot. Bonds4

About 1-[(3-bromo-4-fluorophenyl)methyl]-4-propylcycloheptan-1-amine

1-[(3-bromo-4-fluorophenyl)methyl]-4-propylcycloheptan-1-amine (PubChem CID 65086350) 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-propylcycloheptan-1-amine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-propylcycloheptan-1-amine
PubChem CID65086350
Molecular FormulaC17H25BrFN
Molecular Weight342.30 g/mol
Exact Mass341.12
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(N)(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C17H25BrFN/c1-2-4-13-5-3-9-17(20,10-8-13)12-14-6-7-16(19)15(18)11-14/h6-7,11,13H,2-5,8-10,12,20H2,1H3
InChIKeySMYQPZKDRSANIW-UHFFFAOYSA-N
XLogP5.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.30
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-4-propylcycloheptan-1-amine
CID 82919808
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65079897
1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65086513
1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol
CID 65086137
1-[(2-bromophenyl)methyl]-4-propylcycloheptan-1-amine
CID 65086943
1-[(5-fluoro-2-methylphenyl)methyl]-4-propylcycloheptan-1-amine
CID 105373119
4-ethyl-1-[(4-fluorophenyl)methyl]cycloheptan-1-amine
CID 65082624
1-[(4-chloro-2-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 114853406
1-[(2-bromo-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63407677
1-[(4-chloro-3-fluorophenyl)methyl]-3-ethylcyclohexan-1-amine
CID 114012587
1-[(3-bromo-4-fluorophenyl)methyl]-4-propylpiperidine
CID 63458840
4-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexan-1-amine
CID 65020505

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-propylcycloheptan-1-amine?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-propylcycloheptan-1-amine (CID 65086350) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-propylcycloheptan-1-amine.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-propylcycloheptan-1-amine?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-propylcycloheptan-1-amine is CCCC1CCCC(N)(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-propylcycloheptan-1-amine?
The InChIKey is SMYQPZKDRSANIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN/c1-2-4-13-5-3-9-17(20,10-8-13)12-14-6-7-16(19)15(18)11-14/h6-7,11,13H,2-5,8-10,12,20H2,1H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4-propylcycloheptan-1-amine?
1-[(3-bromo-4-fluorophenyl)methyl]-4-propylcycloheptan-1-amine has a molecular weight of 342.30 g/mol, XLogP of 5.21, 4 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-propylcycloheptan-1-amine is sourced from PubChem (CID 65086350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).