acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine

C26H33F3N2 — CID 70244167

IUPACacetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine
SMILESCC#N.CC(CCc1ccc(C2CCC(C(F)(F)F)C2)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C24H30F3N.C2H3N/c1-18(28(2)17-20-6-4-3-5-7-20)8-9-19-10-12-21(13-11-19)22-14-15-23(16-22)24(25,26)27;1-2-3/h3-7,10-13,18,22-23H,8-9,14-17H2,1-2H3;1H3
InChIKeySPSRFYDDCVAUMD-UHFFFAOYSA-N
MW430.56 g/mol
LogP7.12
Rot. Bonds7

About acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine

acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine (PubChem CID 70244167) has the molecular formula C26H33F3N2 and a molecular weight of 430.56 g/mol. Its IUPAC name is acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine
PubChem CID70244167
Molecular FormulaC26H33F3N2
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC Nameacetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine
SMILESCC#N.CC(CCc1ccc(C2CCC(C(F)(F)F)C2)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C24H30F3N.C2H3N/c1-18(28(2)17-20-6-4-3-5-7-20)8-9-19-10-12-21(13-11-19)22-14-15-23(16-22)24(25,26)27;1-2-3/h3-7,10-13,18,22-23H,8-9,14-17H2,1-2H3;1H3
InChIKeySPSRFYDDCVAUMD-UHFFFAOYSA-N
XLogP7.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine
CID 70242560
acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine
CID 70244193
acetonitrile;N-benzyl-4-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylbutan-2-amine
CID 70241157
acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine
CID 70241260
acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
CID 70238772
N-(2-phenylethyl)-N-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
CID 70242993
acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine
CID 70241896
N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine
CID 70238562
N-(2-phenylethyl)-N-propyl-4-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]butan-2-amine
CID 70243226
acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70242785
acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine
CID 70243040
N-benzyl-4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-methylbutan-2-amine
CID 70241563

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine?
The IUPAC name of acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine (CID 70244167) is acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine.
What is the SMILES notation for acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine?
The canonical SMILES for acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine is CC#N.CC(CCc1ccc(C2CCC(C(F)(F)F)C2)cc1)N(C)Cc1ccccc1.
What is the InChIKey of acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine?
The InChIKey is SPSRFYDDCVAUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N.C2H3N/c1-18(28(2)17-20-6-4-3-5-7-20)8-9-19-10-12-21(13-11-19)22-14-15-23(16-22)24(25,26)27;1-2-3/h3-7,10-13,18,22-23H,8-9,14-17H2,1-2H3;1H3.
What are the key properties of acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine?
acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine has a molecular weight of 430.56 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine is sourced from PubChem (CID 70244167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).