N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine

C29H39F2N — CID 70241867

IUPACN-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCc1c(C2(F)CCCC2)cccc1C1(F)CCCC1)Cc1ccccc1
InChIInChI=1S/C29H39F2N/c1-23(2)32(22-24-12-4-3-5-13-24)21-11-14-25-26(28(30)17-6-7-18-28)15-10-16-27(25)29(31)19-8-9-20-29/h3-5,10,12-13,15-16,23H,6-9,11,14,17-22H2,1-2H3
InChIKeyLYYDSUCFVZXZRS-UHFFFAOYSA-N
MW439.63 g/mol
LogP8.01
Rot. Bonds9

About N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine

N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine (PubChem CID 70241867) has the molecular formula C29H39F2N and a molecular weight of 439.63 g/mol. Its IUPAC name is N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine
PubChem CID70241867
Molecular FormulaC29H39F2N
Molecular Weight439.63 g/mol
Exact Mass439.31
IUPAC NameN-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCc1c(C2(F)CCCC2)cccc1C1(F)CCCC1)Cc1ccccc1
InChIInChI=1S/C29H39F2N/c1-23(2)32(22-24-12-4-3-5-13-24)21-11-14-25-26(28(30)17-6-7-18-28)15-10-16-27(25)29(31)19-8-9-20-29/h3-5,10,12-13,15-16,23H,6-9,11,14,17-22H2,1-2H3
InChIKeyLYYDSUCFVZXZRS-UHFFFAOYSA-N
XLogP8.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine
CID 70243102
acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70241698
N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243872
acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70243203
1-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine
CID 70243009
N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70243319
acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243871
1-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
CID 70242614
N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine
CID 70243706
N-benzyl-N-(2-bromoethyl)propan-2-amine
CID 61289329
N-benzyl-N',N'-bis(2-methylpropyl)-N-propan-2-ylpropane-1,3-diamine
CID 59849259
acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241353

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine (CID 70241867) is N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine is CC(C)N(CCCc1c(C2(F)CCCC2)cccc1C1(F)CCCC1)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is LYYDSUCFVZXZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N/c1-23(2)32(22-24-12-4-3-5-13-24)21-11-14-25-26(28(30)17-6-7-18-28)15-10-16-27(25)29(31)19-8-9-20-29/h3-5,10,12-13,15-16,23H,6-9,11,14,17-22H2,1-2H3.
What are the key properties of N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine?
N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 439.63 g/mol, XLogP of 8.01, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 70241867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).