N-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine

C18H27ClFN — CID 81032805

IUPACN-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1CCCCCC1c1ccc(Cl)cc1F
InChIInChI=1S/C18H27ClFN/c1-18(2,3)21-12-13-7-5-4-6-8-15(13)16-10-9-14(19)11-17(16)20/h9-11,13,15,21H,4-8,12H2,1-3H3
InChIKeyNVNUQNYZNOMQBJ-UHFFFAOYSA-N
MW311.87 g/mol
LogP5.53
Rot. Bonds3

About N-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine

N-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine (PubChem CID 81032805) has the molecular formula C18H27ClFN and a molecular weight of 311.87 g/mol. Its IUPAC name is N-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine
PubChem CID81032805
Molecular FormulaC18H27ClFN
Molecular Weight311.87 g/mol
Exact Mass311.18
IUPAC NameN-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1CCCCCC1c1ccc(Cl)cc1F
InChIInChI=1S/C18H27ClFN/c1-18(2,3)21-12-13-7-5-4-6-8-15(13)16-10-9-14(19)11-17(16)20/h9-11,13,15,21H,4-8,12H2,1-3H3
InChIKeyNVNUQNYZNOMQBJ-UHFFFAOYSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.87
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine (CID 81032805) is N-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCC1CCCCCC1c1ccc(Cl)cc1F.
What is the InChIKey of N-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine?
The InChIKey is NVNUQNYZNOMQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN/c1-18(2,3)21-12-13-7-5-4-6-8-15(13)16-10-9-14(19)11-17(16)20/h9-11,13,15,21H,4-8,12H2,1-3H3.
What are the key properties of N-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine?
N-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine has a molecular weight of 311.87 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 81032805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).