1-(4-bromo-3-chloro-2-fluorophenyl)-4-propylcycloheptan-1-amine

C16H22BrClFN — CID 106761658

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(N)(c2ccc(Br)c(Cl)c2F)CC1
InChIInChI=1S/C16H22BrClFN/c1-2-4-11-5-3-9-16(20,10-8-11)12-6-7-13(17)14(18)15(12)19/h6-7,11H,2-5,8-10,20H2,1H3
InChIKeyPBBMFUDHTXRKQW-UHFFFAOYSA-N
MW362.71 g/mol
LogP5.78
Rot. Bonds3

About 1-(4-bromo-3-chloro-2-fluorophenyl)-4-propylcycloheptan-1-amine

1-(4-bromo-3-chloro-2-fluorophenyl)-4-propylcycloheptan-1-amine (PubChem CID 106761658) has the molecular formula C16H22BrClFN and a molecular weight of 362.71 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-4-propylcycloheptan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-4-propylcycloheptan-1-amine
PubChem CID106761658
Molecular FormulaC16H22BrClFN
Molecular Weight362.71 g/mol
Exact Mass361.06
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(N)(c2ccc(Br)c(Cl)c2F)CC1
InChIInChI=1S/C16H22BrClFN/c1-2-4-11-5-3-9-16(20,10-8-11)12-6-7-13(17)14(18)15(12)19/h6-7,11H,2-5,8-10,20H2,1H3
InChIKeyPBBMFUDHTXRKQW-UHFFFAOYSA-N
XLogP5.78
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.71
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-propylcycloheptan-1-amine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-propylcycloheptan-1-amine (CID 106761658) is 1-(4-bromo-3-chloro-2-fluorophenyl)-4-propylcycloheptan-1-amine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-4-propylcycloheptan-1-amine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-4-propylcycloheptan-1-amine is CCCC1CCCC(N)(c2ccc(Br)c(Cl)c2F)CC1.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-propylcycloheptan-1-amine?
The InChIKey is PBBMFUDHTXRKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClFN/c1-2-4-11-5-3-9-16(20,10-8-11)12-6-7-13(17)14(18)15(12)19/h6-7,11H,2-5,8-10,20H2,1H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-propylcycloheptan-1-amine?
1-(4-bromo-3-chloro-2-fluorophenyl)-4-propylcycloheptan-1-amine has a molecular weight of 362.71 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-4-propylcycloheptan-1-amine is sourced from PubChem (CID 106761658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).