N-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline

C12H13ClF3N — CID 115455854

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCC2(CCl)CC2)cc1
InChIInChI=1S/C12H13ClF3N/c13-7-11(5-6-11)8-17-10-3-1-9(2-4-10)12(14,15)16/h1-4,17H,5-8H2
InChIKeyLUQDMSVPUHHCRU-UHFFFAOYSA-N
MW263.69 g/mol
LogP4.14
Rot. Bonds4

About N-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline

N-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline (PubChem CID 115455854) has the molecular formula C12H13ClF3N and a molecular weight of 263.69 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline
PubChem CID115455854
Molecular FormulaC12H13ClF3N
Molecular Weight263.69 g/mol
Exact Mass263.07
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCC2(CCl)CC2)cc1
InChIInChI=1S/C12H13ClF3N/c13-7-11(5-6-11)8-17-10-3-1-9(2-4-10)12(14,15)16/h1-4,17H,5-8H2
InChIKeyLUQDMSVPUHHCRU-UHFFFAOYSA-N
XLogP4.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.69
LogP ≤ 54.14
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

N-[[1-(aminomethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline
CID 113313720
1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid
CID 115450323
N-(4-chlorobutyl)-4-(trifluoromethyl)aniline
CID 46941334
1-[[1-(chloromethyl)cyclobutyl]methyl]-4-(trifluoromethyl)benzene
CID 66035096
2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide
CID 115455978
N-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline
CID 66004169
N-(2-piperidin-1-ylethyl)-4-(trifluoromethyl)aniline
CID 62646483
2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 107020407
N-[[1-(chloromethyl)cyclopropyl]methyl]-5-fluoropyridin-2-amine
CID 115455809
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-fluoro-4-(trifluoromethyl)aniline
CID 107304222
[1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclopropyl]methanol
CID 113313129
N-(4-chloropentyl)-4-(trifluoromethyl)aniline
CID 106124677

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline (CID 115455854) is N-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NCC2(CCl)CC2)cc1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline?
The InChIKey is LUQDMSVPUHHCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N/c13-7-11(5-6-11)8-17-10-3-1-9(2-4-10)12(14,15)16/h1-4,17H,5-8H2.
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline?
N-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline has a molecular weight of 263.69 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115455854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).