N-butan-2-yl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine

C15H21ClF3N — CID 130409626

IUPACN-butan-2-yl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCCC(C)N(CCCC(F)(F)F)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClF3N/c1-3-12(2)20(10-4-9-15(17,18)19)11-13-5-7-14(16)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyCJRUGGCOPDSXSY-UHFFFAOYSA-N
MW307.79 g/mol
LogP5.28
Rot. Bonds7

About N-butan-2-yl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine

N-butan-2-yl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 130409626) has the molecular formula C15H21ClF3N and a molecular weight of 307.79 g/mol. Its IUPAC name is N-butan-2-yl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-butan-2-yl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID130409626
Molecular FormulaC15H21ClF3N
Molecular Weight307.79 g/mol
Exact Mass307.13
IUPAC NameN-butan-2-yl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCCC(C)N(CCCC(F)(F)F)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClF3N/c1-3-12(2)20(10-4-9-15(17,18)19)11-13-5-7-14(16)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyCJRUGGCOPDSXSY-UHFFFAOYSA-N
XLogP5.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.79
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-butan-2-yl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine (CID 130409626) is N-butan-2-yl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-butan-2-yl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-butan-2-yl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine is CCC(C)N(CCCC(F)(F)F)Cc1ccc(Cl)cc1.
What is the InChIKey of N-butan-2-yl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is CJRUGGCOPDSXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClF3N/c1-3-12(2)20(10-4-9-15(17,18)19)11-13-5-7-14(16)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of N-butan-2-yl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
N-butan-2-yl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 307.79 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[(4-chlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 130409626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).