3-(chloromethyl)-N-(2,2-difluoroethyl)aniline

C9H10ClF2N — CID 65023628

IUPAC3-(chloromethyl)-N-(2,2-difluoroethyl)aniline
SMILESFC(F)CNc1cccc(CCl)c1
InChIInChI=1S/C9H10ClF2N/c10-5-7-2-1-3-8(4-7)13-6-9(11)12/h1-4,9,13H,5-6H2
InChIKeyBXACRIILBRTJHC-UHFFFAOYSA-N
MW205.64 g/mol
LogP3.10
Rot. Bonds4

About 3-(chloromethyl)-N-(2,2-difluoroethyl)aniline

3-(chloromethyl)-N-(2,2-difluoroethyl)aniline (PubChem CID 65023628) has the molecular formula C9H10ClF2N and a molecular weight of 205.64 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(2,2-difluoroethyl)aniline.

Molecular Properties

Compound Name3-(chloromethyl)-N-(2,2-difluoroethyl)aniline
PubChem CID65023628
Molecular FormulaC9H10ClF2N
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name3-(chloromethyl)-N-(2,2-difluoroethyl)aniline
SMILESFC(F)CNc1cccc(CCl)c1
InChIInChI=1S/C9H10ClF2N/c10-5-7-2-1-3-8(4-7)13-6-9(11)12/h1-4,9,13H,5-6H2
InChIKeyBXACRIILBRTJHC-UHFFFAOYSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 53.10
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

[3-(2,2-difluoroethylamino)phenyl]methanol
CID 130693904
N-(2,2-difluoroethyl)-3-fluoroaniline
CID 60922269
N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 65023741
N-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)aniline
CID 65023906
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
3-(chloromethyl)-N-[(2,5-dichlorophenyl)methyl]aniline
CID 65318262
1-chloro-3-[3-(hydroxymethyl)anilino]propan-2-ol
CID 168636282
N-[(E)-but-2-enyl]-3-(chloromethyl)aniline
CID 107897692
3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline
CID 65023623
3-(chloromethyl)-N-(3-phenoxypropyl)aniline
CID 65024204
3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 65446140
1-(chloromethyl)-3-(difluoromethyl)benzene
CID 83854596

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(2,2-difluoroethyl)aniline?
The IUPAC name of 3-(chloromethyl)-N-(2,2-difluoroethyl)aniline (CID 65023628) is 3-(chloromethyl)-N-(2,2-difluoroethyl)aniline.
What is the SMILES notation for 3-(chloromethyl)-N-(2,2-difluoroethyl)aniline?
The canonical SMILES for 3-(chloromethyl)-N-(2,2-difluoroethyl)aniline is FC(F)CNc1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-(2,2-difluoroethyl)aniline?
The InChIKey is BXACRIILBRTJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF2N/c10-5-7-2-1-3-8(4-7)13-6-9(11)12/h1-4,9,13H,5-6H2.
What are the key properties of 3-(chloromethyl)-N-(2,2-difluoroethyl)aniline?
3-(chloromethyl)-N-(2,2-difluoroethyl)aniline has a molecular weight of 205.64 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(2,2-difluoroethyl)aniline is sourced from PubChem (CID 65023628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).