N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine

C26H35F2N — CID 70241789

IUPACN-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine
SMILESCC(C)N(Cc1ccccc1)C(C)CCc1ccc(C2C(F)CCCC2F)cc1
InChIInChI=1S/C26H35F2N/c1-19(2)29(18-22-8-5-4-6-9-22)20(3)12-13-21-14-16-23(17-15-21)26-24(27)10-7-11-25(26)28/h4-6,8-9,14-17,19-20,24-26H,7,10-13,18H2,1-3H3
InChIKeyBRPGHUPZEYKDST-UHFFFAOYSA-N
MW399.57 g/mol
LogP6.86
Rot. Bonds8

About N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine

N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine (PubChem CID 70241789) has the molecular formula C26H35F2N and a molecular weight of 399.57 g/mol. Its IUPAC name is N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine.

Molecular Properties

Compound NameN-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine
PubChem CID70241789
Molecular FormulaC26H35F2N
Molecular Weight399.57 g/mol
Exact Mass399.27
IUPAC NameN-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine
SMILESCC(C)N(Cc1ccccc1)C(C)CCc1ccc(C2C(F)CCCC2F)cc1
InChIInChI=1S/C26H35F2N/c1-19(2)29(18-22-8-5-4-6-9-22)20(3)12-13-21-14-16-23(17-15-21)26-24(27)10-7-11-25(26)28/h4-6,8-9,14-17,19-20,24-26H,7,10-13,18H2,1-3H3
InChIKeyBRPGHUPZEYKDST-UHFFFAOYSA-N
XLogP6.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.57
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-benzyl-4-[4-(4-fluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70242616
acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine
CID 70244193
N-benzyl-4-[4-(3,4-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70238734
acetonitrile;N-benzyl-4-[4-(2-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243066
N-benzyl-1-[4-(2-fluorocyclobutyl)phenyl]-N-propan-2-ylpentan-3-amine
CID 70241233
N-benzyl-1-[4-(2,3-difluorocyclobutyl)phenyl]-N-propan-2-ylpentan-3-amine
CID 70241311
N-(2-phenylethyl)-N-propan-2-yl-4-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine
CID 70241839
N-benzyl-4-[4-(2-fluorocyclohexyl)phenyl]-N-propylbutan-2-amine
CID 70243837
acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine
CID 70238882
acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70242785
acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine
CID 70241896
4-[4-(2-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70238912

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine?
The IUPAC name of N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine (CID 70241789) is N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine.
What is the SMILES notation for N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine?
The canonical SMILES for N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine is CC(C)N(Cc1ccccc1)C(C)CCc1ccc(C2C(F)CCCC2F)cc1.
What is the InChIKey of N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine?
The InChIKey is BRPGHUPZEYKDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N/c1-19(2)29(18-22-8-5-4-6-9-22)20(3)12-13-21-14-16-23(17-15-21)26-24(27)10-7-11-25(26)28/h4-6,8-9,14-17,19-20,24-26H,7,10-13,18H2,1-3H3.
What are the key properties of N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine?
N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine has a molecular weight of 399.57 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine is sourced from PubChem (CID 70241789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).