N-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine

C26H33F2N — CID 70238723

IUPACN-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine
SMILESCCCN(Cc1ccccc1)C(C)CCc1ccc(C2(F)CC2)c(C2(F)CC2)c1
InChIInChI=1S/C26H33F2N/c1-3-17-29(19-22-7-5-4-6-8-22)20(2)9-10-21-11-12-23(25(27)13-14-25)24(18-21)26(28)15-16-26/h4-8,11-12,18,20H,3,9-10,13-17,19H2,1-2H3
InChIKeyWZSHBXKZACXFKD-UHFFFAOYSA-N
MW397.55 g/mol
LogP6.84
Rot. Bonds10

About N-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine

N-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine (PubChem CID 70238723) has the molecular formula C26H33F2N and a molecular weight of 397.55 g/mol. Its IUPAC name is N-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine.

Molecular Properties

Compound NameN-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine
PubChem CID70238723
Molecular FormulaC26H33F2N
Molecular Weight397.55 g/mol
Exact Mass397.26
IUPAC NameN-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine
SMILESCCCN(Cc1ccccc1)C(C)CCc1ccc(C2(F)CC2)c(C2(F)CC2)c1
InChIInChI=1S/C26H33F2N/c1-3-17-29(19-22-7-5-4-6-8-22)20(2)9-10-21-11-12-23(25(27)13-14-25)24(18-21)26(28)15-16-26/h4-8,11-12,18,20H,3,9-10,13-17,19H2,1-2H3
InChIKeyWZSHBXKZACXFKD-UHFFFAOYSA-N
XLogP6.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.55
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

acetonitrile;N-benzyl-4-[4-(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine
CID 70243718
acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine
CID 70238866
N-ethyl-4-[4-(1-fluorocyclopropyl)phenyl]-N-(2-phenylethyl)butan-2-amine
CID 70241422
N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-propylbutan-2-amine
CID 70238656
N-benzyl-4-[4-(2-fluorocyclohexyl)phenyl]-N-propylbutan-2-amine
CID 70243837
N-benzyl-4-[4-(3-fluorocyclopentyl)phenyl]-N-propylbutan-2-amine
CID 70242088
acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine
CID 70243040
N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243872
acetonitrile;3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70238444
N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70243319
N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine
CID 70243808
acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243871

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine?
The IUPAC name of N-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine (CID 70238723) is N-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine.
What is the SMILES notation for N-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine?
The canonical SMILES for N-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine is CCCN(Cc1ccccc1)C(C)CCc1ccc(C2(F)CC2)c(C2(F)CC2)c1.
What is the InChIKey of N-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine?
The InChIKey is WZSHBXKZACXFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N/c1-3-17-29(19-22-7-5-4-6-8-22)20(2)9-10-21-11-12-23(25(27)13-14-25)24(18-21)26(28)15-16-26/h4-8,11-12,18,20H,3,9-10,13-17,19H2,1-2H3.
What are the key properties of N-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine?
N-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine has a molecular weight of 397.55 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-propylbutan-2-amine is sourced from PubChem (CID 70238723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).