1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine

C13H17F3IN — CID 114009985

IUPAC1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESCC(C)C(CI)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3IN/c1-9(2)12(7-17)18-8-10-4-3-5-11(6-10)13(14,15)16/h3-6,9,12,18H,7-8H2,1-2H3
InChIKeyYWMTXJGYDSADQU-UHFFFAOYSA-N
MW371.18 g/mol
LogP4.25
Rot. Bonds5

About 1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine

1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine (PubChem CID 114009985) has the molecular formula C13H17F3IN and a molecular weight of 371.18 g/mol. Its IUPAC name is 1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
PubChem CID114009985
Molecular FormulaC13H17F3IN
Molecular Weight371.18 g/mol
Exact Mass371.04
IUPAC Name1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESCC(C)C(CI)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3IN/c1-9(2)12(7-17)18-8-10-4-3-5-11(6-10)13(14,15)16/h3-6,9,12,18H,7-8H2,1-2H3
InChIKeyYWMTXJGYDSADQU-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 43177982
N-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 62600569
1-(2-iodopropyl)-3-(trifluoromethyl)benzene
CID 135032501
1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 115626116
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
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CID 43192351
N-[[3-(trifluoromethyl)phenyl]methyl]hexan-3-amine
CID 62119825
(1S)-1-(2-chlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 28530583
1-N-ethyl-1-N-methyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine
CID 103109740
N-[[3-(1,1-difluoroethyl)phenyl]methyl]propan-2-amine
CID 116992438
1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 27042254
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;molecular hydrogen
CID 145483676

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The IUPAC name of 1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine (CID 114009985) is 1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine.
What is the SMILES notation for 1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The canonical SMILES for 1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine is CC(C)C(CI)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The InChIKey is YWMTXJGYDSADQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3IN/c1-9(2)12(7-17)18-8-10-4-3-5-11(6-10)13(14,15)16/h3-6,9,12,18H,7-8H2,1-2H3.
What are the key properties of 1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine?
1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine has a molecular weight of 371.18 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine is sourced from PubChem (CID 114009985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).