N-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine

C11H13ClF3N — CID 121221476

IUPACN-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine
SMILESFC(F)(F)C(CCCl)NCc1ccccc1
InChIInChI=1S/C11H13ClF3N/c12-7-6-10(11(13,14)15)16-8-9-4-2-1-3-5-9/h1-5,10,16H,6-8H2
InChIKeyOLLJVFRDCAGXKT-UHFFFAOYSA-N
MW251.68 g/mol
LogP3.34
Rot. Bonds5

About N-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine

N-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine (PubChem CID 121221476) has the molecular formula C11H13ClF3N and a molecular weight of 251.68 g/mol. Its IUPAC name is N-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine
PubChem CID121221476
Molecular FormulaC11H13ClF3N
Molecular Weight251.68 g/mol
Exact Mass251.07
IUPAC NameN-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine
SMILESFC(F)(F)C(CCCl)NCc1ccccc1
InChIInChI=1S/C11H13ClF3N/c12-7-6-10(11(13,14)15)16-8-9-4-2-1-3-5-9/h1-5,10,16H,6-8H2
InChIKeyOLLJVFRDCAGXKT-UHFFFAOYSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.68
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine
CID 121001406
N-benzyl-3-bromo-1,1,1-trifluoropropan-2-amine
CID 14965865
(2S)-N-benzyl-4-chlorobutan-2-amine
CID 10776031
N-benzyl-4-chlorobutan-2-amine
CID 85264317
N-benzyl-1-cyclopropyl-2,2,2-trifluoroethanamine
CID 121208219
1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine
CID 106354049
N-benzyl-4-chloro-1-methoxybutan-2-amine
CID 106152824
(2R,3R)-3-(benzylamino)-1,1,1-trifluoro-5-phenylpentan-2-ol
CID 10591998
N-benzyl-2,2-dimethylpentan-3-amine
CID 11206526
N-benzyl-3,3-difluorobutan-2-amine
CID 130723597
3-(benzylamino)-4,4-dimethylpentan-1-ol
CID 103949930
(2R,3R)-3-(benzylamino)-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 10685271

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine?
The IUPAC name of N-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine (CID 121221476) is N-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine.
What is the SMILES notation for N-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine?
The canonical SMILES for N-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine is FC(F)(F)C(CCCl)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine?
The InChIKey is OLLJVFRDCAGXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N/c12-7-6-10(11(13,14)15)16-8-9-4-2-1-3-5-9/h1-5,10,16H,6-8H2.
What are the key properties of N-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine?
N-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine has a molecular weight of 251.68 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine is sourced from PubChem (CID 121221476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).