acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine

C25H33FN2 — CID 70243066

IUPACacetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
SMILESCC#N.CC(C)N(Cc1ccccc1)C(C)CCc1ccc(C2CC2F)cc1
InChIInChI=1S/C23H30FN.C2H3N/c1-17(2)25(16-20-7-5-4-6-8-20)18(3)9-10-19-11-13-21(14-12-19)22-15-23(22)24;1-2-3/h4-8,11-14,17-18,22-23H,9-10,15-16H2,1-3H3;1H3
InChIKeyCBTUXIUKKKDPFM-UHFFFAOYSA-N
MW380.55 g/mol
LogP6.27
Rot. Bonds8

About acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine

acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine (PubChem CID 70243066) has the molecular formula C25H33FN2 and a molecular weight of 380.55 g/mol. Its IUPAC name is acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
PubChem CID70243066
Molecular FormulaC25H33FN2
Molecular Weight380.55 g/mol
Exact Mass380.26
IUPAC Nameacetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
SMILESCC#N.CC(C)N(Cc1ccccc1)C(C)CCc1ccc(C2CC2F)cc1
InChIInChI=1S/C23H30FN.C2H3N/c1-17(2)25(16-20-7-5-4-6-8-20)18(3)9-10-19-11-13-21(14-12-19)22-15-23(22)24;1-2-3/h4-8,11-14,17-18,22-23H,9-10,15-16H2,1-3H3;1H3
InChIKeyCBTUXIUKKKDPFM-UHFFFAOYSA-N
XLogP6.27
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine
CID 70241157
N-benzyl-4-[4-(3,4-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70238734
N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70241789
N-benzyl-4-[4-(4-fluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70242616
acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70242785
acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70238961
1-[4-(2-fluorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
CID 70241618
N-benzyl-1-[4-(2,3-difluorocyclobutyl)phenyl]-N-propan-2-ylpentan-3-amine
CID 70241311
N-benzyl-1-[4-(2-fluorocyclobutyl)phenyl]-N-propan-2-ylpentan-3-amine
CID 70241233
acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine
CID 70243040
acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
CID 70242598
acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine
CID 70244193

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine?
The IUPAC name of acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine (CID 70243066) is acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine.
What is the SMILES notation for acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine?
The canonical SMILES for acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine is CC#N.CC(C)N(Cc1ccccc1)C(C)CCc1ccc(C2CC2F)cc1.
What is the InChIKey of acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine?
The InChIKey is CBTUXIUKKKDPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN.C2H3N/c1-17(2)25(16-20-7-5-4-6-8-20)18(3)9-10-19-11-13-21(14-12-19)22-15-23(22)24;1-2-3/h4-8,11-14,17-18,22-23H,9-10,15-16H2,1-3H3;1H3.
What are the key properties of acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine?
acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine has a molecular weight of 380.55 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine is sourced from PubChem (CID 70243066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).