N-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine

C18H27ClFN — CID 102864466

IUPACN-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1Cc1cccc(Cl)c1F
InChIInChI=1S/C18H27ClFN/c1-2-11-21-13-16-8-5-3-4-7-14(16)12-15-9-6-10-17(19)18(15)20/h6,9-10,14,16,21H,2-5,7-8,11-13H2,1H3
InChIKeyRAODHPFBROXOGA-UHFFFAOYSA-N
MW311.87 g/mol
LogP5.22
Rot. Bonds6

About N-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine

N-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine (PubChem CID 102864466) has the molecular formula C18H27ClFN and a molecular weight of 311.87 g/mol. Its IUPAC name is N-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
PubChem CID102864466
Molecular FormulaC18H27ClFN
Molecular Weight311.87 g/mol
Exact Mass311.18
IUPAC NameN-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1Cc1cccc(Cl)c1F
InChIInChI=1S/C18H27ClFN/c1-2-11-21-13-16-8-5-3-4-7-14(16)12-15-9-6-10-17(19)18(15)20/h6,9-10,14,16,21H,2-5,7-8,11-13H2,1H3
InChIKeyRAODHPFBROXOGA-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.87
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(2,3-difluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028870
1-[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]-N-methylmethanamine
CID 102864464
N-[[2-[(2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81026010
N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81027643
2-[(3-chloro-2-fluorophenyl)methyl]-N-propylcyclohexan-1-amine
CID 102856547
N-[[2-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028015
N-[[2-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103051816
1-[2-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]-N-methylmethanamine
CID 102864397
N-[[2-[(2-chloro-3-fluorophenyl)methyl]cycloheptyl]methyl]ethanamine
CID 115984723
N-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81033102
N-[[2-[(2-chloro-5-fluorophenyl)methyl]cyclopentyl]methyl]propan-1-amine
CID 102621837
N-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 106870972

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine (CID 102864466) is N-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine is CCCNCC1CCCCCC1Cc1cccc(Cl)c1F.
What is the InChIKey of N-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine?
The InChIKey is RAODHPFBROXOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN/c1-2-11-21-13-16-8-5-3-4-7-14(16)12-15-9-6-10-17(19)18(15)20/h6,9-10,14,16,21H,2-5,7-8,11-13H2,1H3.
What are the key properties of N-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine?
N-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine has a molecular weight of 311.87 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine is sourced from PubChem (CID 102864466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).