N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine

C11H13ClF3N — CID 65025247

IUPACN-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine
SMILESFC(F)(F)CCNCc1cccc(CCl)c1
InChIInChI=1S/C11H13ClF3N/c12-7-9-2-1-3-10(6-9)8-16-5-4-11(13,14)15/h1-3,6,16H,4-5,7-8H2
InChIKeyMLJONYQZDIWVOV-UHFFFAOYSA-N
MW251.68 g/mol
LogP3.47
Rot. Bonds5

About N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine

N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 65025247) has the molecular formula C11H13ClF3N and a molecular weight of 251.68 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID65025247
Molecular FormulaC11H13ClF3N
Molecular Weight251.68 g/mol
Exact Mass251.07
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine
SMILESFC(F)(F)CCNCc1cccc(CCl)c1
InChIInChI=1S/C11H13ClF3N/c12-7-9-2-1-3-10(6-9)8-16-5-4-11(13,14)15/h1-3,6,16H,4-5,7-8H2
InChIKeyMLJONYQZDIWVOV-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(chloromethyl)phenyl]methyl]-2,2-difluoro-2-phenylethanamine
CID 116790548
N-[(2,6-dichlorophenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226497
4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol
CID 63226391
N-[[3-(chloromethyl)phenyl]methyl]prop-2-en-1-amine
CID 65024541
1-[3-(chloromethyl)phenyl]-N-[(2,3-difluorophenyl)methyl]methanamine
CID 65024863
3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63226166
3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039914
N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518617
3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile
CID 115491484
N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 75529958
3-[(4,4,4-trifluorobutylamino)methyl]benzamide
CID 79039829
2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
CID 106700026

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine (CID 65025247) is N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine is FC(F)(F)CCNCc1cccc(CCl)c1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is MLJONYQZDIWVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N/c12-7-9-2-1-3-10(6-9)8-16-5-4-11(13,14)15/h1-3,6,16H,4-5,7-8H2.
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine?
N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 251.68 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 65025247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).