N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine

C27H35F2N — CID 70243102

IUPACN-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine
SMILESCCCN(CCCc1c(C2(F)CCC2)cccc1C1(F)CCC1)Cc1ccccc1
InChIInChI=1S/C27H35F2N/c1-2-19-30(21-22-10-4-3-5-11-22)20-7-12-23-24(26(28)15-8-16-26)13-6-14-25(23)27(29)17-9-18-27/h3-6,10-11,13-14H,2,7-9,12,15-21H2,1H3
InChIKeyWNWLVFNZCMIBSS-UHFFFAOYSA-N
MW411.58 g/mol
LogP7.23
Rot. Bonds10

About N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine

N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine (PubChem CID 70243102) has the molecular formula C27H35F2N and a molecular weight of 411.58 g/mol. Its IUPAC name is N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine
PubChem CID70243102
Molecular FormulaC27H35F2N
Molecular Weight411.58 g/mol
Exact Mass411.27
IUPAC NameN-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine
SMILESCCCN(CCCc1c(C2(F)CCC2)cccc1C1(F)CCC1)Cc1ccccc1
InChIInChI=1S/C27H35F2N/c1-2-19-30(21-22-10-4-3-5-11-22)20-7-12-23-24(26(28)15-8-16-26)13-6-14-25(23)27(29)17-9-18-27/h3-6,10-11,13-14H,2,7-9,12,15-21H2,1H3
InChIKeyWNWLVFNZCMIBSS-UHFFFAOYSA-N
XLogP7.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.58
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70243203
acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241353
N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70241867
N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine
CID 70243706
1-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
CID 70242614
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70241812
N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine
CID 70243808
N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243872
N-benzyl-N-propylhexan-1-amine
CID 123983090
1-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine
CID 70243009
N,N-dibenzylpropan-1-amine
CID 10840212

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine?
The IUPAC name of N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine (CID 70243102) is N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine?
The canonical SMILES for N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine is CCCN(CCCc1c(C2(F)CCC2)cccc1C1(F)CCC1)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine?
The InChIKey is WNWLVFNZCMIBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N/c1-2-19-30(21-22-10-4-3-5-11-22)20-7-12-23-24(26(28)15-8-16-26)13-6-14-25(23)27(29)17-9-18-27/h3-6,10-11,13-14H,2,7-9,12,15-21H2,1H3.
What are the key properties of N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine?
N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine has a molecular weight of 411.58 g/mol, XLogP of 7.23, 10 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-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine is sourced from PubChem (CID 70243102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).