N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine

C22H25F6N — CID 143793924

IUPACN-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine
SMILESCC(CCN(Cc1ccccc1)C(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H25F6N/c1-15(2)29(14-17-7-5-4-6-8-17)10-9-16(3)18-11-19(21(23,24)25)13-20(12-18)22(26,27)28/h4-8,11-13,15-16H,9-10,14H2,1-3H3
InChIKeyBXJXYDHTJAHODO-UHFFFAOYSA-N
MW417.44 g/mol
LogP7.13
Rot. Bonds7

About N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine

N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine (PubChem CID 143793924) has the molecular formula C22H25F6N and a molecular weight of 417.44 g/mol. Its IUPAC name is N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine
PubChem CID143793924
Molecular FormulaC22H25F6N
Molecular Weight417.44 g/mol
Exact Mass417.19
IUPAC NameN-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine
SMILESCC(CCN(Cc1ccccc1)C(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H25F6N/c1-15(2)29(14-17-7-5-4-6-8-17)10-9-16(3)18-11-19(21(23,24)25)13-20(12-18)22(26,27)28/h4-8,11-13,15-16H,9-10,14H2,1-3H3
InChIKeyBXJXYDHTJAHODO-UHFFFAOYSA-N
XLogP7.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine?
The IUPAC name of N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine (CID 143793924) is N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine?
The canonical SMILES for N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine is CC(CCN(Cc1ccccc1)C(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine?
The InChIKey is BXJXYDHTJAHODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N/c1-15(2)29(14-17-7-5-4-6-8-17)10-9-16(3)18-11-19(21(23,24)25)13-20(12-18)22(26,27)28/h4-8,11-13,15-16H,9-10,14H2,1-3H3.
What are the key properties of N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine?
N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine has a molecular weight of 417.44 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 143793924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).